N-[(3-bromophenyl)methyl]prop-2-en-1-amine

C10H12BrN — CID 4717920

IUPACN-[(3-bromophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(Br)c1
InChIInChI=1S/C10H12BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h2-5,7,12H,1,6,8H2
InChIKeyGQAFXFFNHAJIOA-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.72
Rot. Bonds4

About N-[(3-bromophenyl)methyl]prop-2-en-1-amine

N-[(3-bromophenyl)methyl]prop-2-en-1-amine (PubChem CID 4717920) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]prop-2-en-1-amine
PubChem CID4717920
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC NameN-[(3-bromophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cccc(Br)c1
InChIInChI=1S/C10H12BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h2-5,7,12H,1,6,8H2
InChIKeyGQAFXFFNHAJIOA-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
CID 107898843
N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
CID 65024541
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
1-(3-bromophenyl)-N-[(3,5-dimethylphenyl)methyl]methanamine
CID 54984173
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
1-(3-bromophenyl)-N-chloromethanamine
CID 90399369
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045461
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]prop-2-en-1-amine (CID 4717920) is N-[(3-bromophenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]prop-2-en-1-amine is C=CCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]prop-2-en-1-amine?
The InChIKey is GQAFXFFNHAJIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h2-5,7,12H,1,6,8H2.
What are the key properties of N-[(3-bromophenyl)methyl]prop-2-en-1-amine?
N-[(3-bromophenyl)methyl]prop-2-en-1-amine has a molecular weight of 226.12 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 4717920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).