1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol

C14H23N3O — CID 106750915

IUPAC1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(N)c(N)c2)C1
InChIInChI=1S/C14H23N3O/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-12(15)13(16)7-11/h4-5,7,10,17-18H,2-3,6,8-9,15-16H2,1H3
InChIKeyIRYPPFZTEQSFLL-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.20
Rot. Bonds3

About 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol

1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol (PubChem CID 106750915) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol
PubChem CID106750915
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(N)c(N)c2)C1
InChIInChI=1S/C14H23N3O/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-12(15)13(16)7-11/h4-5,7,10,17-18H,2-3,6,8-9,15-16H2,1H3
InChIKeyIRYPPFZTEQSFLL-UHFFFAOYSA-N
XLogP2.20
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide
CID 79466710
1-[(6-amino-2,3-difluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116653
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936
5-[(1-hydroxy-3-methylcyclohexyl)methylamino]pyridine-2-carbonitrile
CID 79838660
1-[[(6-aminoquinolin-2-yl)amino]methyl]-3-methylcyclohexan-1-ol
CID 65117031
1-[[(6-amino-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
CID 80647406
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66076891
3-methyl-1-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 104534992
4-amino-N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-methoxybenzamide
CID 104783013
1-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3-methylcyclohexan-1-ol
CID 63962757
1-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
CID 65117347

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol (CID 106750915) is 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2ccc(N)c(N)c2)C1.
What is the InChIKey of 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol?
The InChIKey is IRYPPFZTEQSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-12(15)13(16)7-11/h4-5,7,10,17-18H,2-3,6,8-9,15-16H2,1H3.
What are the key properties of 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol?
1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol has a molecular weight of 249.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diaminoanilino)methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 106750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).