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

C13H25NO — CID 63622621

IUPAC3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one
SMILESCC1CCCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO/c1-11-6-5-8-14(9-7-11)10-12(15)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyKPNBCYGKIZWBRI-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.72
Rot. Bonds2

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

3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one (PubChem CID 63622621) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one
PubChem CID63622621
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one
SMILESCC1CCCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO/c1-11-6-5-8-14(9-7-11)10-12(15)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyKPNBCYGKIZWBRI-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-one
CID 62205767
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-3,3-dimethylbutan-2-one
CID 129494683
1-(2,2-dimethylpropyl)-4-methylazepane
CID 142575360
1-(2-chloroprop-2-enyl)-4-methylazepane
CID 130709084
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
2,2-dimethyl-3-(4-methylazepan-1-yl)propanehydrazide
CID 79630412
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
CID 103073173
(3R)-1-(3,3-dimethyl-2-oxobutyl)pyrrolidine-3-carboxylic acid
CID 129493333
[1-(3,3-dimethyl-2-oxobutyl)piperidin-4-yl]methylcarbamic acid
CID 22313268

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one (CID 63622621) is 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one is CC1CCCN(CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one?
The InChIKey is KPNBCYGKIZWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11-6-5-8-14(9-7-11)10-12(15)13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one?
3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one has a molecular weight of 211.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one is sourced from PubChem (CID 63622621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).