3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine

C17H27ClN2O — CID 160505997

IUPAC3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C1NCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO.C6H15N/c12-10-3-1-8(2-4-10)7-9-5-6-13-11(9)14;1-5(2)7-6(3)4/h1-4,9H,5-7H2,(H,13,14);5-7H,1-4H3
InChIKeyQSKIABYORTWUOC-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.41
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine

3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine (PubChem CID 160505997) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine
PubChem CID160505997
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C1NCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO.C6H15N/c12-10-3-1-8(2-4-10)7-9-5-6-13-11(9)14;1-5(2)7-6(3)4/h1-4,9H,5-7H2,(H,13,14);5-7H,1-4H3
InChIKeyQSKIABYORTWUOC-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-one
CID 103052236
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
(3R)-3-[(4-bromophenyl)methyl]piperidin-2-one
CID 124593006
3-[(4-iodophenyl)methyl]piperidin-2-one
CID 104679212
3-[2-(methylamino)-2-(propan-2-ylamino)ethyl]pyrrolidin-2-one
CID 176958856
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
CID 124592994
(3R)-3-[(propan-2-ylamino)methyl]pyrrolidin-2-one
CID 170365434
(6S)-6-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazin-2-one
CID 170200141
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[(3,4-dimethylphenyl)methyl]azepan-2-one
CID 113440321
3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 70966416
3-(2,3-dihydro-1H-inden-5-ylmethyl)piperidin-2-one
CID 104679081

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine (CID 160505997) is 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.O=C1NCCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine?
The InChIKey is QSKIABYORTWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO.C6H15N/c12-10-3-1-8(2-4-10)7-9-5-6-13-11(9)14;1-5(2)7-6(3)4/h1-4,9H,5-7H2,(H,13,14);5-7H,1-4H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine?
3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 160505997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).