2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

C18H22N2O4 — CID 111629857

IUPAC2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-12-4-3-5-15(13(12)2)10-19-17(11-21)18(22)14-6-8-16(9-7-14)20(23)24/h3-9,17-19,21-22H,10-11H2,1-2H3
InChIKeyJOXCVMWYMKLBER-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.40
Rot. Bonds7

About 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 111629857) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID111629857
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H22N2O4/c1-12-4-3-5-15(13(12)2)10-19-17(11-21)18(22)14-6-8-16(9-7-14)20(23)24/h3-9,17-19,21-22H,10-11H2,1-2H3
InChIKeyJOXCVMWYMKLBER-UHFFFAOYSA-N
XLogP2.40
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 111629857) is 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is Cc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is JOXCVMWYMKLBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-4-3-5-15(13(12)2)10-19-17(11-21)18(22)14-6-8-16(9-7-14)20(23)24/h3-9,17-19,21-22H,10-11H2,1-2H3.
What are the key properties of 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 330.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 111629857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).