2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol

C91H143BrFN11O16 — CID 159088574

IUPAC2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol
SMILESC.CC.CO.COc1cc(CCCCN2CCC[C@H]2C)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H]2C)ccc1N.COc1cc(OCCCN2CCC[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CCCN1.C[C@@H]1CCCN1CCCO.Cc1ccc(N)c(C(=O)O)c1.OCCCBr
InChIInChI=1S/C26H33N3O2.C15H22N2O4.C15H24N2O2.C8H9NO2.C8H17NO.C7H6FNO3.C5H11N.C3H7BrO.C2H6.CH4O.CH4/c1-18-10-12-23-22(16-18)26(30)29(20(3)27-23)24-13-11-21(17-25(24)31-4)9-5-6-14-28-15-7-8-19(28)2;1-12-5-3-8-16(12)9-4-10-21-13-6-7-14(17(18)19)15(11-13)20-2;1-12-5-3-8-17(12)9-4-10-19-13-6-7-14(16)15(11-13)18-2;1-5-2-3-7(9)6(4-5)8(10)11;1-8-4-2-5-9(8)6-3-7-10;1-12-7-4-5(8)2-3-6(7)9(10)11;1-5-3-2-4-6-5;4-2-1-3-5;2*1-2;/h10-13,16-17,19H,5-9,14-15H2,1-4H3;6-7,11-12H,3-5,8-10H2,1-2H3;6-7,11-12H,3-5,8-10,16H2,1-2H3;2-4H,9H2,1H3,(H,10,11);8,10H,2-7H2,1H3;2-4H,1H3;5-6H,2-4H2,1H3;5H,1-3H2;1-2H3;2H,1H3;1H4/t19-;2*12-;;8-;;5-;;;;/m111.1.1..../s1
InChIKeyKBTPHDPIBWIYIV-SUHYYPODSA-N
MW1746.11 g/mol
LogP16.87
Rot. Bonds28

About 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol

2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol (PubChem CID 159088574) has the molecular formula C91H143BrFN11O16 and a molecular weight of 1746.11 g/mol. Its IUPAC name is 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol
PubChem CID159088574
Molecular FormulaC91H143BrFN11O16
Molecular Weight1746.11 g/mol
Exact Mass1743.99
IUPAC Name2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol
SMILESC.CC.CO.COc1cc(CCCCN2CCC[C@H]2C)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H]2C)ccc1N.COc1cc(OCCCN2CCC[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CCCN1.C[C@@H]1CCCN1CCCO.Cc1ccc(N)c(C(=O)O)c1.OCCCBr
InChIInChI=1S/C26H33N3O2.C15H22N2O4.C15H24N2O2.C8H9NO2.C8H17NO.C7H6FNO3.C5H11N.C3H7BrO.C2H6.CH4O.CH4/c1-18-10-12-23-22(16-18)26(30)29(20(3)27-23)24-13-11-21(17-25(24)31-4)9-5-6-14-28-15-7-8-19(28)2;1-12-5-3-8-16(12)9-4-10-21-13-6-7-14(17(18)19)15(11-13)20-2;1-12-5-3-8-17(12)9-4-10-19-13-6-7-14(16)15(11-13)18-2;1-5-2-3-7(9)6(4-5)8(10)11;1-8-4-2-5-9(8)6-3-7-10;1-12-7-4-5(8)2-3-6(7)9(10)11;1-5-3-2-4-6-5;4-2-1-3-5;2*1-2;/h10-13,16-17,19H,5-9,14-15H2,1-4H3;6-7,11-12H,3-5,8-10H2,1-2H3;6-7,11-12H,3-5,8-10,16H2,1-2H3;2-4H,9H2,1H3,(H,10,11);8,10H,2-7H2,1H3;2-4H,1H3;5-6H,2-4H2,1H3;5H,1-3H2;1-2H3;2H,1H3;1H4/t19-;2*12-;;8-;;5-;;;;/m111.1.1..../s1
InChIKeyKBTPHDPIBWIYIV-SUHYYPODSA-N
XLogP16.87
TPSA351.57 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.11
LogP ≤ 516.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol?
The IUPAC name of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol (CID 159088574) is 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol.
What is the SMILES notation for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol?
The canonical SMILES for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol is C.CC.CO.COc1cc(CCCCN2CCC[C@H]2C)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H]2C)ccc1N.COc1cc(OCCCN2CCC[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CCCN1.C[C@@H]1CCCN1CCCO.Cc1ccc(N)c(C(=O)O)c1.OCCCBr.
What is the InChIKey of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol?
The InChIKey is KBTPHDPIBWIYIV-SUHYYPODSA-N. The full InChI is InChI=1S/C26H33N3O2.C15H22N2O4.C15H24N2O2.C8H9NO2.C8H17NO.C7H6FNO3.C5H11N.C3H7BrO.C2H6.CH4O.CH4/c1-18-10-12-23-22(16-18)26(30)29(20(3)27-23)24-13-11-21(17-25(24)31-4)9-5-6-14-28-15-7-8-19(28)2;1-12-5-3-8-16(12)9-4-10-21-13-6-7-14(17(18)19)15(11-13)20-2;1-12-5-3-8-17(12)9-4-10-19-13-6-7-14(16)15(11-13)18-2;1-5-2-3-7(9)6(4-5)8(10)11;1-8-4-2-5-9(8)6-3-7-10;1-12-7-4-5(8)2-3-6(7)9(10)11;1-5-3-2-4-6-5;4-2-1-3-5;2*1-2;/h10-13,16-17,19H,5-9,14-15H2,1-4H3;6-7,11-12H,3-5,8-10H2,1-2H3;6-7,11-12H,3-5,8-10,16H2,1-2H3;2-4H,9H2,1H3,(H,10,11);8,10H,2-7H2,1H3;2-4H,1H3;5-6H,2-4H2,1H3;5H,1-3H2;1-2H3;2H,1H3;1H4/t19-;2*12-;;8-;;5-;;;;/m111.1.1..../s1.
What are the key properties of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol?
2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol has a molecular weight of 1746.11 g/mol, XLogP of 16.87, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol is sourced from PubChem (CID 159088574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).