(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine

C13H24ClN — CID 81429135

IUPAC(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine
SMILESCC1CCC(CCNC/C=C/CCl)CC1
InChIInChI=1S/C13H24ClN/c1-12-4-6-13(7-5-12)8-11-15-10-3-2-9-14/h2-3,12-13,15H,4-11H2,1H3/b3-2+
InChIKeyXQUCLERKISEVFG-NSCUHMNNSA-N
MW229.79 g/mol
LogP3.59
Rot. Bonds6

About (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine (PubChem CID 81429135) has the molecular formula C13H24ClN and a molecular weight of 229.79 g/mol. Its IUPAC name is (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine
PubChem CID81429135
Molecular FormulaC13H24ClN
Molecular Weight229.79 g/mol
Exact Mass229.16
IUPAC Name(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine
SMILESCC1CCC(CCNC/C=C/CCl)CC1
InChIInChI=1S/C13H24ClN/c1-12-4-6-13(7-5-12)8-11-15-10-3-2-9-14/h2-3,12-13,15H,4-11H2,1H3/b3-2+
InChIKeyXQUCLERKISEVFG-NSCUHMNNSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine (CID 81429135) is (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine is CC1CCC(CCNC/C=C/CCl)CC1.
What is the InChIKey of (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine?
The InChIKey is XQUCLERKISEVFG-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H24ClN/c1-12-4-6-13(7-5-12)8-11-15-10-3-2-9-14/h2-3,12-13,15H,4-11H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine has a molecular weight of 229.79 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[2-(4-methylcyclohexyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81429135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).