4-[2-(3-methylphenyl)ethylamino]azepan-2-one

C15H22N2O — CID 63887888

IUPAC4-[2-(3-methylphenyl)ethylamino]azepan-2-one
SMILESCc1cccc(CCNC2CCCNC(=O)C2)c1
InChIInChI=1S/C15H22N2O/c1-12-4-2-5-13(10-12)7-9-16-14-6-3-8-17-15(18)11-14/h2,4-5,10,14,16H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUXFXATBVVQAPTQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.80
Rot. Bonds4

About 4-[2-(3-methylphenyl)ethylamino]azepan-2-one

4-[2-(3-methylphenyl)ethylamino]azepan-2-one (PubChem CID 63887888) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethylamino]azepan-2-one
PubChem CID63887888
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[2-(3-methylphenyl)ethylamino]azepan-2-one
SMILESCc1cccc(CCNC2CCCNC(=O)C2)c1
InChIInChI=1S/C15H22N2O/c1-12-4-2-5-13(10-12)7-9-16-14-6-3-8-17-15(18)11-14/h2,4-5,10,14,16H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUXFXATBVVQAPTQ-UHFFFAOYSA-N
XLogP1.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091130
N-[3-(3-methylphenyl)propyl]cyclobutanamine
CID 22492849
4-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 62313168
N-[2-(3-methylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63476591
3-methyl-N-[2-(3-methylphenyl)ethyl]cyclobutan-1-amine
CID 104859744
3-methyl-N-[2-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 64500281
4-[(6-methyl-2-pyridinyl)methylamino]azepan-2-one
CID 63887494
3,3-dimethyl-N-[2-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 80705858
1-[4-[2-(3-methylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 55062758
2-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 55062515
4-(4-hydroxybutylamino)azepan-2-one
CID 106841878
3-(4-methylphenyl)-N-[2-(3-methylphenyl)ethyl]cyclobutan-1-amine
CID 62313715

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethylamino]azepan-2-one?
The IUPAC name of 4-[2-(3-methylphenyl)ethylamino]azepan-2-one (CID 63887888) is 4-[2-(3-methylphenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[2-(3-methylphenyl)ethylamino]azepan-2-one is Cc1cccc(CCNC2CCCNC(=O)C2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethylamino]azepan-2-one?
The InChIKey is UXFXATBVVQAPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-4-2-5-13(10-12)7-9-16-14-6-3-8-17-15(18)11-14/h2,4-5,10,14,16H,3,6-9,11H2,1H3,(H,17,18).
What are the key properties of 4-[2-(3-methylphenyl)ethylamino]azepan-2-one?
4-[2-(3-methylphenyl)ethylamino]azepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 63887888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).