[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine

C12H18ClN — CID 155632515

IUPAC[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine
SMILESNCC1=C(C23CC(Cl)(C2)C3)CCCC1
InChIInChI=1S/C12H18ClN/c13-12-6-11(7-12,8-12)10-4-2-1-3-9(10)5-14/h1-8,14H2
InChIKeyXNEVEFUKHYPLHU-UHFFFAOYSA-N
MW211.74 g/mol
LogP2.98
Rot. Bonds2

About [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine

[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine (PubChem CID 155632515) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine.

Molecular Properties

Compound Name[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine
PubChem CID155632515
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine
SMILESNCC1=C(C23CC(Cl)(C2)C3)CCCC1
InChIInChI=1S/C12H18ClN/c13-12-6-11(7-12,8-12)10-4-2-1-3-9(10)5-14/h1-8,14H2
InChIKeyXNEVEFUKHYPLHU-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine?
The IUPAC name of [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine (CID 155632515) is [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine.
What is the SMILES notation for [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine?
The canonical SMILES for [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine is NCC1=C(C23CC(Cl)(C2)C3)CCCC1.
What is the InChIKey of [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine?
The InChIKey is XNEVEFUKHYPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c13-12-6-11(7-12,8-12)10-4-2-1-3-9(10)5-14/h1-8,14H2.
What are the key properties of [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine?
[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine has a molecular weight of 211.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methanamine is sourced from PubChem (CID 155632515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).