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

C11H14BrN — CID 107898843

IUPAC(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h2-6,8,13H,7,9H2,1H3/b3-2+
InChIKeyHVEGKGMVMBAQNK-NSCUHMNNSA-N
MW240.14 g/mol
LogP3.11
Rot. Bonds4

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

(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine (PubChem CID 107898843) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
PubChem CID107898843
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h2-6,8,13H,7,9H2,1H3/b3-2+
InChIKeyHVEGKGMVMBAQNK-NSCUHMNNSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.11
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

N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
1-(3-bromophenyl)-N-[(3,5-dimethylphenyl)methyl]methanamine
CID 54984173
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N-[(3-bromophenyl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103437645
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
1-(3-bromophenyl)-N-chloromethanamine
CID 90399369

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine (CID 107898843) is (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine is C/C=C/CNCc1cccc(Br)c1.
What is the InChIKey of (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine?
The InChIKey is HVEGKGMVMBAQNK-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14BrN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h2-6,8,13H,7,9H2,1H3/b3-2+.
What are the key properties of (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine?
(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine has a molecular weight of 240.14 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 107898843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).