(E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine

C12H22ClN — CID 107897717

IUPAC(E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine
SMILESC/C=C/CNCC1CCCCC1CCl
InChIInChI=1S/C12H22ClN/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12,14H,4-10H2,1H3/b3-2+
InChIKeyQGOKFRAXPFUWNI-NSCUHMNNSA-N
MW215.77 g/mol
LogP3.20
Rot. Bonds5

About (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine

(E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine (PubChem CID 107897717) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine
PubChem CID107897717
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name(E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine
SMILESC/C=C/CNCC1CCCCC1CCl
InChIInChI=1S/C12H22ClN/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12,14H,4-10H2,1H3/b3-2+
InChIKeyQGOKFRAXPFUWNI-NSCUHMNNSA-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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Related Compounds

2-chloro-N-[(2-methylcyclohexyl)methyl]prop-2-en-1-amine
CID 61610566
N-[(2-methylcyclohexyl)methyl]prop-2-en-1-amine
CID 62141084
N-[(2-chlorocyclohexyl)methyl]prop-2-en-1-amine
CID 65024684
1-(chloromethyl)-4-methyl-N-prop-2-enylcyclohexan-1-amine
CID 65030199
N-[[2-(chloromethyl)cyclohexyl]methyl]butan-1-amine
CID 65902676
N-[[2-(chloromethyl)cyclohexyl]methyl]heptan-1-amine
CID 65903056
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-methylbutan-1-amine
CID 65903246
N-[[2-(chloromethyl)cyclohexyl]methyl]ethanamine
CID 65903441
N-[[2-(chloromethyl)cyclohexyl]methyl]-3-methylbutan-1-amine
CID 65903442
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 65903450
N-[[2-(chloromethyl)cyclohexyl]methyl]hexan-1-amine
CID 65903631
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-methylpentan-1-amine
CID 65903641

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine (CID 107897717) is (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine is C/C=C/CNCC1CCCCC1CCl.
What is the InChIKey of (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine?
The InChIKey is QGOKFRAXPFUWNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H22ClN/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12,14H,4-10H2,1H3/b3-2+.
What are the key properties of (E)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine?
(E)-N-[[2-(chloromethyl)cyclohexyl]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)-N-[[2-(chloromethyl)cyclohexyl]methyl]but-2-en-1-amine is sourced from PubChem (CID 107897717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).