N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine

C12H15BrClN — CID 77051571

IUPACN-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
SMILESCN(CC=CCCl)Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h2-6,9H,7-8,10H2,1H3
InChIKeyGZBLONBDIOFZEM-UHFFFAOYSA-N
MW288.62 g/mol
LogP3.68
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine

N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine (PubChem CID 77051571) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
PubChem CID77051571
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC NameN-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
SMILESCN(CC=CCCl)Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h2-6,9H,7-8,10H2,1H3
InChIKeyGZBLONBDIOFZEM-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
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

ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
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(E)-N-[(3-bromophenyl)methyl]-3-chloro-N-ethylprop-2-en-1-amine
CID 15290085
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
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N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
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1-(3-bromophenyl)-N-methyl-N-(thiophen-2-ylmethyl)methanamine
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N-[[1-(bromomethyl)cyclopentyl]methyl]-1-(3-bromophenyl)-N-methylmethanamine
CID 65002738
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CID 61416017

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine (CID 77051571) is N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine is CN(CC=CCCl)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine?
The InChIKey is GZBLONBDIOFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine?
N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine has a molecular weight of 288.62 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77051571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).