(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride

C13H19ClN2O — CID 119669539

IUPAC(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
SMILESCl.Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H18N2O.ClH/c14-12-7-5-11(6-8-12)13(16)15-9-3-1-2-4-10-15;/h5-8H,1-4,9-10,14H2;1H
InChIKeyWTVSOECXXAWDCG-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.71
Rot. Bonds1

About (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride

(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride (PubChem CID 119669539) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
PubChem CID119669539
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
SMILESCl.Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H18N2O.ClH/c14-12-7-5-11(6-8-12)13(16)15-9-3-1-2-4-10-15;/h5-8H,1-4,9-10,14H2;1H
InChIKeyWTVSOECXXAWDCG-UHFFFAOYSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.71
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-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
1-(4-aminobenzoyl)azepan-3-one
CID 91274921
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
azepan-1-yl-(4-hydrazinylphenyl)methanone
CID 62249723
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride?
The IUPAC name of (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride (CID 119669539) is (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride is Cl.Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride?
The InChIKey is WTVSOECXXAWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c14-12-7-5-11(6-8-12)13(16)15-9-3-1-2-4-10-15;/h5-8H,1-4,9-10,14H2;1H.
What are the key properties of (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride?
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).