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

C14H20N2O3 — CID 65118172

IUPAC4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O3/c1-11-5-7-14(17,8-6-11)10-15-12-3-2-4-13(9-12)16(18)19/h2-4,9,11,15,17H,5-8,10H2,1H3
InChIKeyQWKBVEVZODWTCJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.95
Rot. Bonds4

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

4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 65118172) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID65118172
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O3/c1-11-5-7-14(17,8-6-11)10-15-12-3-2-4-13(9-12)16(18)19/h2-4,9,11,15,17H,5-8,10H2,1H3
InChIKeyQWKBVEVZODWTCJ-UHFFFAOYSA-N
XLogP2.95
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.95
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

1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
1-(3-nitroanilino)propan-2-one
CID 141021170
4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
CID 115981396
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
CID 97332599
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide
CID 11924611
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol (CID 65118172) is 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol is CC1CCC(O)(CNc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is QWKBVEVZODWTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-5-7-14(17,8-6-11)10-15-12-3-2-4-13(9-12)16(18)19/h2-4,9,11,15,17H,5-8,10H2,1H3.
What are the key properties of 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol?
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 264.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 65118172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).