2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone

C15H22N2O — CID 106151029

IUPAC2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H22N2O/c1-12-6-8-13(9-7-12)14(16)15(18)17-10-4-2-3-5-11-17/h6-9,14H,2-5,10-11,16H2,1H3
InChIKeyVJMAHXQNOKEJQB-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.40
Rot. Bonds2

About 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone

2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone (PubChem CID 106151029) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
PubChem CID106151029
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H22N2O/c1-12-6-8-13(9-7-12)14(16)15(18)17-10-4-2-3-5-11-17/h6-9,14H,2-5,10-11,16H2,1H3
InChIKeyVJMAHXQNOKEJQB-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 120666957
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151455
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-amino-2-[4-(2-methylpropyl)phenyl]-1-pyrrolidin-1-ylethanone
CID 116851302
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668182
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone (CID 106151029) is 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is VJMAHXQNOKEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-6-8-13(9-7-12)14(16)15(18)17-10-4-2-3-5-11-17/h6-9,14H,2-5,10-11,16H2,1H3.
What are the key properties of 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone?
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 106151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).