(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride

C15H23ClN2OS — CID 119783621

IUPAC(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
SMILESCCSC1CCCCN(C(=O)c2cccc(N)c2)C1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-2-19-14-8-3-4-9-17(11-14)15(18)12-6-5-7-13(16)10-12;/h5-7,10,14H,2-4,8-9,11,16H2,1H3;1H
InChIKeyVZPWBNCJWJVNCS-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.44
Rot. Bonds3

About (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride

(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride (PubChem CID 119783621) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
PubChem CID119783621
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
SMILESCCSC1CCCCN(C(=O)c2cccc(N)c2)C1.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-2-19-14-8-3-4-9-17(11-14)15(18)12-6-5-7-13(16)10-12;/h5-7,10,14H,2-4,8-9,11,16H2,1H3;1H
InChIKeyVZPWBNCJWJVNCS-UHFFFAOYSA-N
XLogP3.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
(3S)-1-(3-aminobenzoyl)piperidine-3-carboxylic acid
CID 81125780
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
N-[1-(3-aminobenzoyl)piperidin-3-yl]butanamide
CID 119761707
2-[1-(3-aminobenzoyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 119735039
3-[4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95622851
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
N-[[1-(3-aminobenzoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761652
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride (CID 119783621) is (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride is CCSC1CCCCN(C(=O)c2cccc(N)c2)C1.Cl.
What is the InChIKey of (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride?
The InChIKey is VZPWBNCJWJVNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-2-19-14-8-3-4-9-17(11-14)15(18)12-6-5-7-13(16)10-12;/h5-7,10,14H,2-4,8-9,11,16H2,1H3;1H.
What are the key properties of (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride?
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119783621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).