1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol

C16H18N2O3 — CID 51132768

IUPAC1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
SMILESCC(O)CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-13(19)11-17(15-5-3-2-4-6-15)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,19H,11-12H2,1H3
InChIKeyGALRUMFRCWHKIK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.98
Rot. Bonds6

About 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol

1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol (PubChem CID 51132768) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
PubChem CID51132768
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
SMILESCC(O)CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-13(19)11-17(15-5-3-2-4-6-15)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,19H,11-12H2,1H3
InChIKeyGALRUMFRCWHKIK-UHFFFAOYSA-N
XLogP2.98
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.98
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'}

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Related Compounds

3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
N-methyl-4-nitro-N-phenylaniline
CID 11287619
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
2-(N-[(2R)-2-hydroxypropyl]anilino)acetaldehyde
CID 22860787
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol?
The IUPAC name of 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol (CID 51132768) is 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol.
What is the SMILES notation for 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol?
The canonical SMILES for 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol is CC(O)CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol?
The InChIKey is GALRUMFRCWHKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-13(19)11-17(15-5-3-2-4-6-15)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,19H,11-12H2,1H3.
What are the key properties of 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol?
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol has a molecular weight of 286.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol is sourced from PubChem (CID 51132768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).