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

C11H14BrN — CID 117268845

IUPAC3-[(3-bromophenyl)methyl]but-3-en-1-amine
SMILESC=C(CCN)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrN/c1-9(5-6-13)7-10-3-2-4-11(12)8-10/h2-4,8H,1,5-7,13H2
InChIKeyVRELOQKSDUUJAP-UHFFFAOYSA-N
MW240.14 g/mol
LogP2.90
Rot. Bonds4

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

3-[(3-bromophenyl)methyl]but-3-en-1-amine (PubChem CID 117268845) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]but-3-en-1-amine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]but-3-en-1-amine
PubChem CID117268845
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name3-[(3-bromophenyl)methyl]but-3-en-1-amine
SMILESC=C(CCN)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrN/c1-9(5-6-13)7-10-3-2-4-11(12)8-10/h2-4,8H,1,5-7,13H2
InChIKeyVRELOQKSDUUJAP-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)methanamine;hydroiodide
CID 175169219
magnesium;(3-bromophenyl)methanamine;dibromide
CID 174355920
2-(3-bromophenyl)acetamide
CID 11736027
2-(3-bromophenyl)acetate
CID 3608673
iodo 2-(3-bromophenyl)acetate
CID 155449676
2-(3-bromophenyl)-N'-methylethanimidamide
CID 63181979
1-[2-(2-aminoethyl)phenyl]-2-(3-bromophenyl)ethanone
CID 116577493
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
2-[(3-fluorophenyl)methyl]prop-2-en-1-amine
CID 117266417
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
bromo 2-(3-bromophenyl)acetate
CID 174910278
3-(3-bromophenyl)propanamide
CID 20823841

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]but-3-en-1-amine?
The IUPAC name of 3-[(3-bromophenyl)methyl]but-3-en-1-amine (CID 117268845) is 3-[(3-bromophenyl)methyl]but-3-en-1-amine.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]but-3-en-1-amine?
The canonical SMILES for 3-[(3-bromophenyl)methyl]but-3-en-1-amine is C=C(CCN)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]but-3-en-1-amine?
The InChIKey is VRELOQKSDUUJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-9(5-6-13)7-10-3-2-4-11(12)8-10/h2-4,8H,1,5-7,13H2.
What are the key properties of 3-[(3-bromophenyl)methyl]but-3-en-1-amine?
3-[(3-bromophenyl)methyl]but-3-en-1-amine has a molecular weight of 240.14 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]but-3-en-1-amine is sourced from PubChem (CID 117268845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).