2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one

C13H26N2O — CID 77002418

IUPAC2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-10-6-5-8-15(9-7-10)12(16)11(14)13(2,3)4/h10-11H,5-9,14H2,1-4H3
InChIKeyOKXMPUQPJWLDNZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.01
Rot. Bonds1

About 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one

2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one (PubChem CID 77002418) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
PubChem CID77002418
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-10-6-5-8-15(9-7-10)12(16)11(14)13(2,3)4/h10-11H,5-9,14H2,1-4H3
InChIKeyOKXMPUQPJWLDNZ-UHFFFAOYSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
CID 119735035
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 63622833
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
2-methyl-3-(4-methylazepan-1-yl)-3-oxopropanoic acid
CID 114898450
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83197207

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one?
The IUPAC name of 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one (CID 77002418) is 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one?
The canonical SMILES for 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one is CC1CCCN(C(=O)C(N)C(C)(C)C)CC1.
What is the InChIKey of 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one?
The InChIKey is OKXMPUQPJWLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10-6-5-8-15(9-7-10)12(16)11(14)13(2,3)4/h10-11H,5-9,14H2,1-4H3.
What are the key properties of 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one?
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one is sourced from PubChem (CID 77002418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).