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

C17H20N2O4 — CID 110880905

IUPAC2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O4/c1-12-3-2-4-13(9-12)10-18-16(11-20)17(21)14-5-7-15(8-6-14)19(22)23/h2-9,16-18,20-21H,10-11H2,1H3
InChIKeyJRMZQPOYBQFWDE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.09
Rot. Bonds7

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

2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 110880905) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID110880905
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O4/c1-12-3-2-4-13(9-12)10-18-16(11-20)17(21)14-5-7-15(8-6-14)19(22)23/h2-9,16-18,20-21H,10-11H2,1H3
InChIKeyJRMZQPOYBQFWDE-UHFFFAOYSA-N
XLogP2.09
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.09
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-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629857
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2,4,6-trimethylphenyl)urea
CID 6611997
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 110880905) is 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is Cc1cccc(CNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is JRMZQPOYBQFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-3-2-4-13(9-12)10-18-16(11-20)17(21)14-5-7-15(8-6-14)19(22)23/h2-9,16-18,20-21H,10-11H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 316.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 110880905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).