(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine

C13H24ClN — CID 81430127

IUPAC(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine
SMILESC[C@H](NC/C=C/CCl)C1CCCCCC1
InChIInChI=1S/C13H24ClN/c1-12(15-11-7-6-10-14)13-8-4-2-3-5-9-13/h6-7,12-13,15H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1
InChIKeyWWLFLKFQQASTMJ-SYTKJHMZSA-N
MW229.79 g/mol
LogP3.73
Rot. Bonds5

About (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine

(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine (PubChem CID 81430127) has the molecular formula C13H24ClN and a molecular weight of 229.79 g/mol. Its IUPAC name is (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine
PubChem CID81430127
Molecular FormulaC13H24ClN
Molecular Weight229.79 g/mol
Exact Mass229.16
IUPAC Name(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine
SMILESC[C@H](NC/C=C/CCl)C1CCCCCC1
InChIInChI=1S/C13H24ClN/c1-12(15-11-7-6-10-14)13-8-4-2-3-5-9-13/h6-7,12-13,15H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1
InChIKeyWWLFLKFQQASTMJ-SYTKJHMZSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
N-(2-chloroethyl)-1-cyclohexylethanamine;hydrochloride
CID 173240168
1-cyclopentyl-N-ethylethanamine
CID 60819244
N-[(1R)-1-cycloheptylethyl]propan-1-amine
CID 81393503
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869
N-[(1S)-1-cyclohexylethyl]-3-fluoropropan-1-amine
CID 81384953
3-chloro-N-[(1R)-1-cyclohexylethyl]-2-methylprop-2-en-1-amine
CID 106437955
N-[(1R)-1-cyclopentylethyl]-2-methylpropan-1-amine
CID 81394382
(1S)-1-cyclohexyl-N-(2-fluoroethyl)ethanamine
CID 81384500
(1S)-N-(cyclobutylmethyl)-1-cycloheptylethanamine
CID 81390333
N-(1-cyclohexylethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904275

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine (CID 81430127) is (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine is C[C@H](NC/C=C/CCl)C1CCCCCC1.
What is the InChIKey of (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine?
The InChIKey is WWLFLKFQQASTMJ-SYTKJHMZSA-N. The full InChI is InChI=1S/C13H24ClN/c1-12(15-11-7-6-10-14)13-8-4-2-3-5-9-13/h6-7,12-13,15H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1.
What are the key properties of (E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine?
(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine has a molecular weight of 229.79 g/mol, XLogP of 3.73, 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-[(1S)-1-cycloheptylethyl]but-2-en-1-amine is sourced from PubChem (CID 81430127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).