1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone

C16H24N2O2 — CID 104612733

IUPAC1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(NC2(CO)CCCC(C)C2)ccc1N
InChIInChI=1S/C16H24N2O2/c1-11-4-3-7-16(9-11,10-19)18-13-5-6-15(17)14(8-13)12(2)20/h5-6,8,11,18-19H,3-4,7,9-10,17H2,1-2H3
InChIKeyVOCHCRFTKYQUTN-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.82
Rot. Bonds4

About 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone

1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone (PubChem CID 104612733) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
PubChem CID104612733
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(NC2(CO)CCCC(C)C2)ccc1N
InChIInChI=1S/C16H24N2O2/c1-11-4-3-7-16(9-11,10-19)18-13-5-6-15(17)14(8-13)12(2)20/h5-6,8,11,18-19H,3-4,7,9-10,17H2,1-2H3
InChIKeyVOCHCRFTKYQUTN-UHFFFAOYSA-N
XLogP2.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 106296873
2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
CID 102624255
[1-(2-amino-4-methylanilino)-3-methylcyclohexyl]methanol
CID 62552651
1-[2-amino-5-[(3,3-dimethylcyclohexyl)amino]phenyl]ethanone
CID 104613034
[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol
CID 62550934
2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
CID 62945046
[1-(2-amino-6-chloroanilino)-3-methylcyclohexyl]methanol
CID 62551812
[1-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methylcyclohexyl]methanol
CID 115320724
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
4-amino-3-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 82845931
1-[2-amino-5-[(2-methylcycloheptyl)amino]phenyl]ethanone
CID 104612930
methyl 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyridine-3-carboxylate
CID 62526363

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone (CID 104612733) is 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone is CC(=O)c1cc(NC2(CO)CCCC(C)C2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone?
The InChIKey is VOCHCRFTKYQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-4-3-7-16(9-11,10-19)18-13-5-6-15(17)14(8-13)12(2)20/h5-6,8,11,18-19H,3-4,7,9-10,17H2,1-2H3.
What are the key properties of 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone?
1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone is sourced from PubChem (CID 104612733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).