(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine

C12H22ClN — CID 81429659

IUPAC(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCC1CCCCC1
InChIInChI=1S/C12H22ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-5,12,14H,1-3,6-11H2/b5-4+
InChIKeyAGIXQXUZBUFJOE-SNAWJCMRSA-N
MW215.77 g/mol
LogP3.34
Rot. Bonds6

About (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine

(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine (PubChem CID 81429659) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine
PubChem CID81429659
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCC1CCCCC1
InChIInChI=1S/C12H22ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-5,12,14H,1-3,6-11H2/b5-4+
InChIKeyAGIXQXUZBUFJOE-SNAWJCMRSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.34
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-cyclohexylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine (CID 81429659) is (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine is ClC/C=C/CNCCC1CCCCC1.
What is the InChIKey of (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine?
The InChIKey is AGIXQXUZBUFJOE-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H22ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-5,12,14H,1-3,6-11H2/b5-4+.
What are the key properties of (E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine has a molecular weight of 215.77 g/mol, XLogP of 3.34, 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-cyclohexylethyl)but-2-en-1-amine is sourced from PubChem (CID 81429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).