3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol

C16H18N2O3 — CID 156674405

IUPAC3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
SMILESCc1ccc(CC(CO)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-12-6-8-13(9-7-12)10-14(11-19)17-15-4-2-3-5-16(15)18(20)21/h2-9,14,17,19H,10-11H2,1H3
InChIKeySJAIBLGQKMOPSW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.92
Rot. Bonds6

About 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol

3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol (PubChem CID 156674405) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
PubChem CID156674405
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
SMILESCc1ccc(CC(CO)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-12-6-8-13(9-7-12)10-14(11-19)17-15-4-2-3-5-16(15)18(20)21/h2-9,14,17,19H,10-11H2,1H3
InChIKeySJAIBLGQKMOPSW-UHFFFAOYSA-N
XLogP2.92
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
CID 175081852
2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
CID 65343602
2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
2-(methylamino)-3-(4-methylphenyl)propan-1-ol
CID 83529884

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol (CID 156674405) is 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol is Cc1ccc(CC(CO)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol?
The InChIKey is SJAIBLGQKMOPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-6-8-13(9-7-12)10-14(11-19)17-15-4-2-3-5-16(15)18(20)21/h2-9,14,17,19H,10-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol?
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol has a molecular weight of 286.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol is sourced from PubChem (CID 156674405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).