(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride

C16H25ClN2O — CID 119787850

IUPAC(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
SMILESCC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12(2)13-4-3-10-18(11-9-13)16(19)14-5-7-15(17)8-6-14;/h5-8,12-13H,3-4,9-11,17H2,1-2H3;1H
InChIKeyXXCXZUUBDDVCAA-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.59
Rot. Bonds2

About (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride

(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride (PubChem CID 119787850) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
PubChem CID119787850
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
SMILESCC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12(2)13-4-3-10-18(11-9-13)16(19)14-5-7-15(17)8-6-14;/h5-8,12-13H,3-4,9-11,17H2,1-2H3;1H
InChIKeyXXCXZUUBDDVCAA-UHFFFAOYSA-N
XLogP3.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.59
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-butan-2-ylazepan-1-yl)methanone
CID 123190801
(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 104782972
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
N-[1-(4-aminobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60962899
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride (CID 119787850) is (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride is CC(C)C1CCCN(C(=O)c2ccc(N)cc2)CC1.Cl.
What is the InChIKey of (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The InChIKey is XXCXZUUBDDVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-12(2)13-4-3-10-18(11-9-13)16(19)14-5-7-15(17)8-6-14;/h5-8,12-13H,3-4,9-11,17H2,1-2H3;1H.
What are the key properties of (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119787850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).