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

C12H22ClN — CID 81429410

IUPAC(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine
SMILESCC1CCCCC1CNC/C=C/CCl
InChIInChI=1S/C12H22ClN/c1-11-6-2-3-7-12(11)10-14-9-5-4-8-13/h4-5,11-12,14H,2-3,6-10H2,1H3/b5-4+
InChIKeyDVAFMPHGHQBGSA-SNAWJCMRSA-N
MW215.77 g/mol
LogP3.20
Rot. Bonds5

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

(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine (PubChem CID 81429410) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine
PubChem CID81429410
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine
SMILESCC1CCCCC1CNC/C=C/CCl
InChIInChI=1S/C12H22ClN/c1-11-6-2-3-7-12(11)10-14-9-5-4-8-13/h4-5,11-12,14H,2-3,6-10H2,1H3/b5-4+
InChIKeyDVAFMPHGHQBGSA-SNAWJCMRSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.20
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-methylcyclohexyl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine (CID 81429410) is (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine is CC1CCCCC1CNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine?
The InChIKey is DVAFMPHGHQBGSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H22ClN/c1-11-6-2-3-7-12(11)10-14-9-5-4-8-13/h4-5,11-12,14H,2-3,6-10H2,1H3/b5-4+.
What are the key properties of (E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine has a molecular weight of 215.77 g/mol, XLogP of 3.20, 5 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-methylcyclohexyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81429410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).