(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine

C11H19Cl2N — CID 107901082

IUPAC(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCCCC1CCl
InChIInChI=1S/C11H19Cl2N/c12-6-3-7-14-9-11-5-2-1-4-10(11)8-13/h3,6,10-11,14H,1-2,4-5,7-9H2/b6-3+
InChIKeyCETIPZNWGHURLB-ZZXKWVIFSA-N
MW236.19 g/mol
LogP3.37
Rot. Bonds5

About (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine

(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine (PubChem CID 107901082) has the molecular formula C11H19Cl2N and a molecular weight of 236.19 g/mol. Its IUPAC name is (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
PubChem CID107901082
Molecular FormulaC11H19Cl2N
Molecular Weight236.19 g/mol
Exact Mass235.09
IUPAC Name(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCCCC1CCl
InChIInChI=1S/C11H19Cl2N/c12-6-3-7-14-9-11-5-2-1-4-10(11)8-13/h3,6,10-11,14H,1-2,4-5,7-9H2/b6-3+
InChIKeyCETIPZNWGHURLB-ZZXKWVIFSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 53.37
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'}

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Related Compounds

N-[(2-chlorocyclohexyl)methyl]prop-2-en-1-amine
CID 65024684
1-(chloromethyl)-N-prop-2-enylcyclohexan-1-amine
CID 65024884
N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
CID 65904021
N-[[2-(chloromethyl)cyclopentyl]methyl]prop-2-en-1-amine
CID 65925325
2,3-dichloro-N-[(2-methylcyclohexyl)methyl]prop-2-en-1-amine
CID 79167263
2,3-dichloro-N-(2-cyclohexylethyl)prop-2-en-1-amine
CID 79167443
2,3-dichloro-N-(cyclohexylmethyl)prop-2-en-1-amine
CID 79167727
(E)-4-chloro-N-[(2-methylcyclohexyl)methyl]but-2-en-1-amine
CID 81429410
(E)-4-chloro-N-(2-cyclohexylethyl)but-2-en-1-amine
CID 81429659
(E)-4-chloro-N-(cyclohexylmethyl)but-2-en-1-amine
CID 81430081
N-[(E)-4-chlorobut-2-enyl]-2,3-dimethylcyclohexan-1-amine
CID 81430533
N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine
CID 81430850

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine (CID 107901082) is (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine is Cl/C=C/CNCC1CCCCC1CCl.
What is the InChIKey of (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine?
The InChIKey is CETIPZNWGHURLB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H19Cl2N/c12-6-3-7-14-9-11-5-2-1-4-10(11)8-13/h3,6,10-11,14H,1-2,4-5,7-9H2/b6-3+.
What are the key properties of (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine?
(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine has a molecular weight of 236.19 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 107901082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).