3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol

C17H20N2O3 — CID 141224806

IUPAC3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
SMILESCN(CCC(O)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O3/c1-18(12-11-17(20)15-5-3-2-4-6-15)13-14-7-9-16(10-8-14)19(21)22/h2-10,17,20H,11-13H2,1H3
InChIKeyPSPWIRLBZBFSAE-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.15
Rot. Bonds7

About 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol

3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol (PubChem CID 141224806) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
PubChem CID141224806
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
SMILESCN(CCC(O)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O3/c1-18(12-11-17(20)15-5-3-2-4-6-15)13-14-7-9-16(10-8-14)19(21)22/h2-10,17,20H,11-13H2,1H3
InChIKeyPSPWIRLBZBFSAE-UHFFFAOYSA-N
XLogP3.15
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-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

Related Compounds

3-[methyl-[(4-methylphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 62612269
3-[[4-(dimethylamino)phenyl]methyl-methylamino]-1-phenylpropan-1-ol
CID 11347068
3-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 62611608
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
(1S)-3-[[6-(dimethylamino)-3-pyridinyl]methyl-methylamino]-1-phenylpropan-1-ol
CID 99957750
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
3-[2-(dimethylamino)ethyl-methylamino]-1-phenylpropan-1-ol
CID 63700698

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol?
The IUPAC name of 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol (CID 141224806) is 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol is CN(CCC(O)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol?
The InChIKey is PSPWIRLBZBFSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-18(12-11-17(20)15-5-3-2-4-6-15)13-14-7-9-16(10-8-14)19(21)22/h2-10,17,20H,11-13H2,1H3.
What are the key properties of 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol?
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol has a molecular weight of 300.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 141224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).