3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one

C15H29NO — CID 143483047

IUPAC3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one
SMILESCC(=O)C(C)(C)CC1CCCN(C(C)C)CC1
InChIInChI=1S/C15H29NO/c1-12(2)16-9-6-7-14(8-10-16)11-15(4,5)13(3)17/h12,14H,6-11H2,1-5H3
InChIKeyKSTSUOLECAEPOA-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.50
Rot. Bonds4

About 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one

3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one (PubChem CID 143483047) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one
PubChem CID143483047
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one
SMILESCC(=O)C(C)(C)CC1CCCN(C(C)C)CC1
InChIInChI=1S/C15H29NO/c1-12(2)16-9-6-7-14(8-10-16)11-15(4,5)13(3)17/h12,14H,6-11H2,1-5H3
InChIKeyKSTSUOLECAEPOA-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520
methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
(3S)-3-(2,2-dimethylpropyl)-1-propan-2-ylpiperidine
CID 164786402
propan-2-one;1-propan-2-ylpyrrolidine
CID 160872903
ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
2-methyl-N-propan-2-yl-2-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 156518098
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
ethane;1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 170617031
2-[cyclopropylmethyl-(1-propan-2-ylazepan-4-yl)amino]acetic acid
CID 65076862
2-methyl-1-[(1-propan-2-ylazepan-4-yl)amino]propan-2-ol
CID 65103038
4-(3-ethylpiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 66453803

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one (CID 143483047) is 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one is CC(=O)C(C)(C)CC1CCCN(C(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one?
The InChIKey is KSTSUOLECAEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-12(2)16-9-6-7-14(8-10-16)11-15(4,5)13(3)17/h12,14H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one?
3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one has a molecular weight of 239.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one is sourced from PubChem (CID 143483047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).