[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol

C16H24N2O3 — CID 62552844

IUPAC[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
SMILESCc1c(CNC2(CO)CCC(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12-6-8-16(11-19,9-7-12)17-10-14-4-3-5-15(13(14)2)18(20)21/h3-5,12,17,19H,6-11H2,1-2H3
InChIKeyPIUJYSGHQYWDGS-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.93
Rot. Bonds5

About [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol

[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol (PubChem CID 62552844) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
PubChem CID62552844
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
SMILESCc1c(CNC2(CO)CCC(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12-6-8-16(11-19,9-7-12)17-10-14-4-3-5-15(13(14)2)18(20)21/h3-5,12,17,19H,6-11H2,1-2H3
InChIKeyPIUJYSGHQYWDGS-UHFFFAOYSA-N
XLogP2.93
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.93
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'}

Analyze [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol 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

[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
[4-methyl-1-(2-methyl-3-nitroanilino)cyclohexyl]methanol
CID 63077609
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
[1-[(2-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524980
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 103113094
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol?
The IUPAC name of [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol (CID 62552844) is [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol.
What is the SMILES notation for [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol?
The canonical SMILES for [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol is Cc1c(CNC2(CO)CCC(C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol?
The InChIKey is PIUJYSGHQYWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-6-8-16(11-19,9-7-12)17-10-14-4-3-5-15(13(14)2)18(20)21/h3-5,12,17,19H,6-11H2,1-2H3.
What are the key properties of [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol?
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol has a molecular weight of 292.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol is sourced from PubChem (CID 62552844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).