3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one

C16H23NO — CID 71930972

IUPAC3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CCCCC1
InChIInChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)14(2)12-16(18)17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
InChIKeyZAAHYNPBGBZWHQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.50
Rot. Bonds3

About 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one

3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 71930972) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
PubChem CID71930972
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CCCCC1
InChIInChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)14(2)12-16(18)17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
InChIKeyZAAHYNPBGBZWHQ-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81375206
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
3-[1-(2-methylphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 115707228
8-[(3R)-3-(2-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 124889743
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 86960777
3-amino-3-(2-chlorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 44890909

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one (CID 71930972) is 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one is Cc1ccccc1C(C)CC(=O)N1CCCCC1.
What is the InChIKey of 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is ZAAHYNPBGBZWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)14(2)12-16(18)17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one?
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 71930972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).