2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one

C13H26N2O — CID 63622833

IUPAC2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-10(2)12(9-14)13(16)15-7-4-5-11(3)6-8-15/h10-12H,4-9,14H2,1-3H3
InChIKeyLFGAJKYIWLGRDJ-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.87
Rot. Bonds3

About 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one

2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one (PubChem CID 63622833) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
PubChem CID63622833
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-10(2)12(9-14)13(16)15-7-4-5-11(3)6-8-15/h10-12H,4-9,14H2,1-3H3
InChIKeyLFGAJKYIWLGRDJ-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-1-(4-methylazepan-1-yl)pentan-1-one
CID 63622647
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
2-methyl-3-(4-methylazepan-1-yl)-3-oxopropanoic acid
CID 114898450
2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 65227122
5-amino-4-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 82689210
N-[1-[2-(aminomethyl)-3-methylbutanoyl]piperidin-3-yl]acetamide
CID 65227144
N-[(2R)-1-aminopropan-2-yl]-4-methylpiperidine-1-carboxamide
CID 96683106
2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63164816
N-[1-[2-(aminomethyl)-3-methylbutanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 65227239
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one (CID 63622833) is 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one is CC1CCCN(C(=O)C(CN)C(C)C)CC1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one?
The InChIKey is LFGAJKYIWLGRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)12(9-14)13(16)15-7-4-5-11(3)6-8-15/h10-12H,4-9,14H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one?
2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one has a molecular weight of 226.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one is sourced from PubChem (CID 63622833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).