2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol

C16H18N2O3 — CID 105058448

IUPAC2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
SMILESCc1cc(NC(C)(CO)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-12-8-14(10-15(9-12)18(20)21)17-16(2,11-19)13-6-4-3-5-7-13/h3-10,17,19H,11H2,1-2H3
InChIKeyYXTUCMMFFNCLPR-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.22
Rot. Bonds5

About 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol

2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol (PubChem CID 105058448) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
PubChem CID105058448
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
SMILESCc1cc(NC(C)(CO)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-12-8-14(10-15(9-12)18(20)21)17-16(2,11-19)13-6-4-3-5-7-13/h3-10,17,19H,11H2,1-2H3
InChIKeyYXTUCMMFFNCLPR-UHFFFAOYSA-N
XLogP3.22
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.22
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

2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
CID 112649572
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol?
The IUPAC name of 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol (CID 105058448) is 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol.
What is the SMILES notation for 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol?
The canonical SMILES for 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol is Cc1cc(NC(C)(CO)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol?
The InChIKey is YXTUCMMFFNCLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-8-14(10-15(9-12)18(20)21)17-16(2,11-19)13-6-4-3-5-7-13/h3-10,17,19H,11H2,1-2H3.
What are the key properties of 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol?
2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol has a molecular weight of 286.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol is sourced from PubChem (CID 105058448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).