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

C12H20ClN — CID 81429274

IUPAC(E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine
SMILESClC/C=C/CNCCC1=CCCCC1
InChIInChI=1S/C12H20ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-6,14H,1-3,7-11H2/b5-4+
InChIKeyXEGINPNPTRLCPC-SNAWJCMRSA-N
MW213.75 g/mol
LogP3.26
Rot. Bonds6

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

(E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine (PubChem CID 81429274) has the molecular formula C12H20ClN and a molecular weight of 213.75 g/mol. Its IUPAC name is (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine
PubChem CID81429274
Molecular FormulaC12H20ClN
Molecular Weight213.75 g/mol
Exact Mass213.13
IUPAC Name(E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine
SMILESClC/C=C/CNCCC1=CCCCC1
InChIInChI=1S/C12H20ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-6,14H,1-3,7-11H2/b5-4+
InChIKeyXEGINPNPTRLCPC-SNAWJCMRSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.75
LogP ≤ 53.26
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

N'-[2-(cyclohexen-1-yl)ethyl]propane-1,3-diamine
CID 79003964
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 4277806
5-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N-ethylpyrimidin-2-amine
CID 102536285
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N,N-diethylaniline
CID 17210231
2-(cyclohexen-1-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747092
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
4-[2-(cyclopenten-1-yl)ethylamino]-2-methylbut-2-enoic acid
CID 106178062
2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 102536081
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
CID 19627969

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine (CID 81429274) is (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine is ClC/C=C/CNCCC1=CCCCC1.
What is the InChIKey of (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine?
The InChIKey is XEGINPNPTRLCPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20ClN/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h4-6,14H,1-3,7-11H2/b5-4+.
What are the key properties of (E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[2-(cyclohexen-1-yl)ethyl]but-2-en-1-amine has a molecular weight of 213.75 g/mol, XLogP of 3.26, 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-(cyclohexen-1-yl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81429274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).