N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine

C13H18ClN — CID 103605352

IUPACN-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-8,11,15H,9H2,1-3H3
InChIKeyGTOKZVGXEPDHJP-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.96
Rot. Bonds4

About N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine

N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine (PubChem CID 103605352) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
PubChem CID103605352
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-8,11,15H,9H2,1-3H3
InChIKeyGTOKZVGXEPDHJP-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103260195
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
(E)-3-chloro-N-[(1R)-1-(2-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437948
(E)-3-chloro-N-[1-(2-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437607
(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
2-bromo-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81378524
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115677066
1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
CID 111755606
2-chloro-N-[1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 60694536
2-chloro-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81379340
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81377388

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine (CID 103605352) is N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine is CC(C)=CCNC(C)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
The InChIKey is GTOKZVGXEPDHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-10(2)8-9-15-11(3)12-6-4-5-7-13(12)14/h4-8,11,15H,9H2,1-3H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine?
N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103605352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).