1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one

C14H25ClN2O — CID 168686759

IUPAC1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one
SMILESCC1(C)CC(N2CC(Cl)CC2=O)CC(C)(CN)C1
InChIInChI=1S/C14H25ClN2O/c1-13(2)5-11(6-14(3,8-13)9-16)17-7-10(15)4-12(17)18/h10-11H,4-9,16H2,1-3H3
InChIKeyKRVVKXAACPXRCU-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.37
Rot. Bonds2

About 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one

1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one (PubChem CID 168686759) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one
PubChem CID168686759
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one
SMILESCC1(C)CC(N2CC(Cl)CC2=O)CC(C)(CN)C1
InChIInChI=1S/C14H25ClN2O/c1-13(2)5-11(6-14(3,8-13)9-16)17-7-10(15)4-12(17)18/h10-11H,4-9,16H2,1-3H3
InChIKeyKRVVKXAACPXRCU-UHFFFAOYSA-N
XLogP2.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one (CID 168686759) is 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one is CC1(C)CC(N2CC(Cl)CC2=O)CC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one?
The InChIKey is KRVVKXAACPXRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O/c1-13(2)5-11(6-14(3,8-13)9-16)17-7-10(15)4-12(17)18/h10-11H,4-9,16H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one?
1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one has a molecular weight of 272.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168686759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).