4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol

C21H26N2O3 — CID 141015254

IUPAC4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
SMILESCc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(O)CC2)cc1C
InChIInChI=1S/C21H26N2O3/c1-15-3-4-17(13-16(15)2)14-22(19-9-11-21(24)12-10-19)18-5-7-20(8-6-18)23(25)26/h3-8,13,19,21,24H,9-12,14H2,1-2H3
InChIKeyPNVRUSNTJJSHFM-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.52
Rot. Bonds5

About 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol

4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol (PubChem CID 141015254) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
PubChem CID141015254
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
SMILESCc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(O)CC2)cc1C
InChIInChI=1S/C21H26N2O3/c1-15-3-4-17(13-16(15)2)14-22(19-9-11-21(24)12-10-19)18-5-7-20(8-6-18)23(25)26/h3-8,13,19,21,24H,9-12,14H2,1-2H3
InChIKeyPNVRUSNTJJSHFM-UHFFFAOYSA-N
XLogP4.52
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.52
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 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-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

4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide
CID 141015244
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine
CID 69104482
4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
CID 86885959
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
6-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]pyridine-2-carbonitrile
CID 133392631
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-(3-fluoro-4-methylphenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46160593

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol?
The IUPAC name of 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol (CID 141015254) is 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol.
What is the SMILES notation for 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol?
The canonical SMILES for 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol is Cc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(O)CC2)cc1C.
What is the InChIKey of 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol?
The InChIKey is PNVRUSNTJJSHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-3-4-17(13-16(15)2)14-22(19-9-11-21(24)12-10-19)18-5-7-20(8-6-18)23(25)26/h3-8,13,19,21,24H,9-12,14H2,1-2H3.
What are the key properties of 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol?
4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol has a molecular weight of 354.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol is sourced from PubChem (CID 141015254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).