(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one

C15H21ClN2O — CID 119328712

IUPAC(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O/c1-11(17)15(19)18-10-4-2-3-5-14(18)12-6-8-13(16)9-7-12/h6-9,11,14H,2-5,10,17H2,1H3/t11-,14?/m0/s1
InChIKeyPPAXEHUQKMYAGL-ZSOXZCCMSA-N
MW280.80 g/mol
LogP3.13
Rot. Bonds2

About (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one

(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one (PubChem CID 119328712) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
PubChem CID119328712
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O/c1-11(17)15(19)18-10-4-2-3-5-14(18)12-6-8-13(16)9-7-12/h6-9,11,14H,2-5,10,17H2,1H3/t11-,14?/m0/s1
InChIKeyPPAXEHUQKMYAGL-ZSOXZCCMSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
(2R)-2-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270091
3-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119721633
(2S)-2-(4-chlorophenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 51694827
3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120500863
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50947815
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one (CID 119328712) is (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one?
The InChIKey is PPAXEHUQKMYAGL-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(17)15(19)18-10-4-2-3-5-14(18)12-6-8-13(16)9-7-12/h6-9,11,14H,2-5,10,17H2,1H3/t11-,14?/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one?
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one has a molecular weight of 280.80 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 119328712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).