(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone

C17H26N2O — CID 123190801

IUPAC(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone
SMILESCCC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-13(2)14-5-4-11-19(12-10-14)17(20)15-6-8-16(18)9-7-15/h6-9,13-14H,3-5,10-12,18H2,1-2H3
InChIKeyRJKCPGBOCLOVQU-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.56
Rot. Bonds3

About (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone

(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone (PubChem CID 123190801) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone
PubChem CID123190801
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone
SMILESCCC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-13(2)14-5-4-11-19(12-10-14)17(20)15-6-8-16(18)9-7-15/h6-9,13-14H,3-5,10-12,18H2,1-2H3
InChIKeyRJKCPGBOCLOVQU-UHFFFAOYSA-N
XLogP3.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.56
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-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
N-[1-(4-aminobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60962899
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
1-(4-aminobenzoyl)-N-ethylpiperidine-4-carboxamide
CID 60963126
(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 104782972
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627905
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide
CID 119595760

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone (CID 123190801) is (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone is CCC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone?
The InChIKey is RJKCPGBOCLOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-13(2)14-5-4-11-19(12-10-14)17(20)15-6-8-16(18)9-7-15/h6-9,13-14H,3-5,10-12,18H2,1-2H3.
What are the key properties of (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone?
(4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone has a molecular weight of 274.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-butan-2-ylazepan-1-yl)methanone is sourced from PubChem (CID 123190801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).