(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine

C12H15BrClN — CID 81430984

IUPAC(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
SMILESCC(NC/C=C/CCl)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h2-6,9-10,15H,7-8H2,1H3/b3-2+
InChIKeyULEVOPPDARGQDO-NSCUHMNNSA-N
MW288.62 g/mol
LogP3.89
Rot. Bonds5

About (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine

(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine (PubChem CID 81430984) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
PubChem CID81430984
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
SMILESCC(NC/C=C/CCl)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h2-6,9-10,15H,7-8H2,1H3/b3-2+
InChIKeyULEVOPPDARGQDO-NSCUHMNNSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 53.89
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)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-chloroprop-2-en-1-amine
CID 107900148
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
CID 107899131
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
(1R)-1-(3-bromophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 81382701
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 81382108
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine?
The IUPAC name of (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine (CID 81430984) is (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine.
What is the SMILES notation for (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine?
The canonical SMILES for (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine is CC(NC/C=C/CCl)c1cccc(Br)c1.
What is the InChIKey of (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine?
The InChIKey is ULEVOPPDARGQDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h2-6,9-10,15H,7-8H2,1H3/b3-2+.
What are the key properties of (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine?
(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine has a molecular weight of 288.62 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine is sourced from PubChem (CID 81430984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).