3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one

C14H28N2O — CID 99849978

IUPAC3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC[C@@]1(C)CCCN(C(=O)C(C)(C)CN)CC1
InChIInChI=1S/C14H28N2O/c1-5-14(4)7-6-9-16(10-8-14)12(17)13(2,3)11-15/h5-11,15H2,1-4H3/t14-/m0/s1
InChIKeyCPLOZHWRDMRHLG-AWEZNQCLSA-N
MW240.39 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one

3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 99849978) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID99849978
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC[C@@]1(C)CCCN(C(=O)C(C)(C)CN)CC1
InChIInChI=1S/C14H28N2O/c1-5-14(4)7-6-9-16(10-8-14)12(17)13(2,3)11-15/h5-11,15H2,1-4H3/t14-/m0/s1
InChIKeyCPLOZHWRDMRHLG-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one (CID 99849978) is 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one is CC[C@@]1(C)CCCN(C(=O)C(C)(C)CN)CC1.
What is the InChIKey of 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CPLOZHWRDMRHLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H28N2O/c1-5-14(4)7-6-9-16(10-8-14)12(17)13(2,3)11-15/h5-11,15H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one?
3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-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 3-amino-1-[(4S)-4-ethyl-4-methylazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 99849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).