1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one

C17H25NO — CID 10491537

IUPAC1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
SMILESCc1ccc(C(=O)CCCC2CCCCC2)cc1N
InChIInChI=1S/C17H25NO/c1-13-10-11-15(12-16(13)18)17(19)9-5-8-14-6-3-2-4-7-14/h10-12,14H,2-9,18H2,1H3
InChIKeyBPHMPCKIZKQOIX-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one

1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one (PubChem CID 10491537) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
PubChem CID10491537
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
SMILESCc1ccc(C(=O)CCCC2CCCCC2)cc1N
InChIInChI=1S/C17H25NO/c1-13-10-11-15(12-16(13)18)17(19)9-5-8-14-6-3-2-4-7-14/h10-12,14H,2-9,18H2,1H3
InChIKeyBPHMPCKIZKQOIX-UHFFFAOYSA-N
XLogP4.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
1-(3-amino-4-methylphenyl)-3-[cyclohexyl(methyl)amino]propan-1-one
CID 82136057
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
3-amino-N-(cyclohexylmethyl)-4-methylbenzamide
CID 43371353
3-amino-N-(cyclohexylmethyl)-N-cyclopropyl-4-methylbenzamide
CID 60963343
3-cyclopentyl-1-(3-methoxy-4-methylphenyl)propan-1-one
CID 114192912
1-(2-chloro-4-pyridinyl)-4-cyclohexylbutan-1-one
CID 24723729
1-(3-amino-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116550862
3-cyclohexyl-1-(3,4-diethylphenyl)propan-1-one
CID 115481878
3-cyclopentyl-1-(3,4-diethylphenyl)propan-1-one
CID 113319049
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one (CID 10491537) is 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one is Cc1ccc(C(=O)CCCC2CCCCC2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one?
The InChIKey is BPHMPCKIZKQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-10-11-15(12-16(13)18)17(19)9-5-8-14-6-3-2-4-7-14/h10-12,14H,2-9,18H2,1H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one?
1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one is sourced from PubChem (CID 10491537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).