(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one

C13H26N2O — CID 103831654

IUPAC(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C13H26N2O/c1-3-4-7-12(14)13(16)15-9-5-6-11(2)8-10-15/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyDPIIZVQXZZQMBL-KIYNQFGBSA-N
MW226.36 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one

(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one (PubChem CID 103831654) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
PubChem CID103831654
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C13H26N2O/c1-3-4-7-12(14)13(16)15-9-5-6-11(2)8-10-15/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyDPIIZVQXZZQMBL-KIYNQFGBSA-N
XLogP2.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 63626506
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one
CID 81089424
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
2-amino-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]pentan-1-one
CID 119294723
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805
2-amino-1-(3,3,5-trimethylazepan-1-yl)hexan-1-one
CID 21280930
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
2-(aminomethyl)-1-(4-methylazepan-1-yl)pentan-1-one
CID 63622647
(2S)-2-amino-1-(4-ethoxypiperidin-1-yl)hexan-1-one
CID 103831470
2-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]acetic acid
CID 107145977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one (CID 103831654) is (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one is CCCC[C@H](N)C(=O)N1CCCC(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one?
The InChIKey is DPIIZVQXZZQMBL-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-4-7-12(14)13(16)15-9-5-6-11(2)8-10-15/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one?
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one is sourced from PubChem (CID 103831654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).