(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine

C11H12ClN — CID 174282038

IUPAC(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine
SMILESNCC(=CCl)/C=C/c1ccccc1
InChIInChI=1S/C11H12ClN/c12-8-11(9-13)7-6-10-4-2-1-3-5-10/h1-8H,9,13H2/b7-6+,11-8?
InChIKeyBFAJHAHRMOKJTD-KYKYGANHSA-N
MW193.68 g/mol
LogP2.78
Rot. Bonds3

About (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine

(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine (PubChem CID 174282038) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine
PubChem CID174282038
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine
SMILESNCC(=CCl)/C=C/c1ccccc1
InChIInChI=1S/C11H12ClN/c12-8-11(9-13)7-6-10-4-2-1-3-5-10/h1-8H,9,13H2/b7-6+,11-8?
InChIKeyBFAJHAHRMOKJTD-KYKYGANHSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-trimethylsilane
CID 10036853
(3,4-difluoro-6-phenylhexa-1,3,5-trienyl)benzene
CID 53441080
(Z)-3-phenylprop-2-enoic acid
CID 5372954
2-chloroethenylbenzene;methanol
CID 159831331
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
1,5-diphenylpenta-1,4-dien-3-ylidenehydrazine
CID 154293202
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
[(E)-1-(2-chloroethoxy)-3-phenylprop-2-enylidene]chromium
CID 11372600
2-chloroethenylbenzene;copper
CID 174819686
ethyl (E,3E)-3-benzylidene-5-phenylpent-4-enoate
CID 101488319
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753

Frequently Asked Questions

What is the IUPAC name of (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine?
The IUPAC name of (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine (CID 174282038) is (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine.
What is the SMILES notation for (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine?
The canonical SMILES for (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine is NCC(=CCl)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine?
The InChIKey is BFAJHAHRMOKJTD-KYKYGANHSA-N. The full InChI is InChI=1S/C11H12ClN/c12-8-11(9-13)7-6-10-4-2-1-3-5-10/h1-8H,9,13H2/b7-6+,11-8?.
What are the key properties of (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine?
(E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine has a molecular weight of 193.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(chloromethylidene)-4-phenylbut-3-en-1-amine is sourced from PubChem (CID 174282038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).