(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one

C14H28N2O — CID 65281035

IUPAC(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C14H28N2O/c1-11(2)10-12(15)13(17)16-8-5-6-14(3,4)7-9-16/h11-12H,5-10,15H2,1-4H3/t12-/m0/s1
InChIKeyQYYLCVBAITWPSV-LBPRGKRZSA-N
MW240.39 g/mol
LogP2.40
Rot. Bonds3

About (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one

(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one (PubChem CID 65281035) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
PubChem CID65281035
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C14H28N2O/c1-11(2)10-12(15)13(17)16-8-5-6-14(3,4)7-9-16/h11-12H,5-10,15H2,1-4H3/t12-/m0/s1
InChIKeyQYYLCVBAITWPSV-LBPRGKRZSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
CID 107404240
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
(2S)-2-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 119789099
(2S)-2-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119789098
(2S)-2-amino-1-(2-azaspiro[5.5]undecan-2-yl)-4-methylpentan-1-one;hydrochloride
CID 119784790
1-(2-amino-4-methylpentanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144084
1-[(2R)-2-amino-4-methylpentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104903454
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
(2R)-2-amino-4-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 93469877
1-[(2R)-2-amino-4-methylpentanoyl]-4-propylpiperidine-4-carboxylic acid
CID 104903455
2-amino-1-(4,4-dimethylpiperidin-1-yl)-3-methylbutan-1-one
CID 62930579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one (CID 65281035) is (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one?
The InChIKey is QYYLCVBAITWPSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O/c1-11(2)10-12(15)13(17)16-8-5-6-14(3,4)7-9-16/h11-12H,5-10,15H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one?
(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one has a molecular weight of 240.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one is sourced from PubChem (CID 65281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).