[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine

C13H15BrN2 — CID 143940090

IUPAC[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine
SMILESC=C(/N=C/C(Br)=C\C)c1cccc(CN)c1
InChIInChI=1S/C13H15BrN2/c1-3-13(14)9-16-10(2)12-6-4-5-11(7-12)8-15/h3-7,9H,2,8,15H2,1H3/b13-3+,16-9+
InChIKeyCBDQEBGFQCKVEY-ABLGDWAASA-N
MW279.18 g/mol
LogP3.49
Rot. Bonds4

About [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine

[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine (PubChem CID 143940090) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine
PubChem CID143940090
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine
SMILESC=C(/N=C/C(Br)=C\C)c1cccc(CN)c1
InChIInChI=1S/C13H15BrN2/c1-3-13(14)9-16-10(2)12-6-4-5-11(7-12)8-15/h3-7,9H,2,8,15H2,1H3/b13-3+,16-9+
InChIKeyCBDQEBGFQCKVEY-ABLGDWAASA-N
XLogP3.49
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine
CID 143940140
(Z)-2-[3-(aminomethyl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 170714570
[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]methanamine
CID 130564880
ethenyl 3-(aminomethyl)-N-methylbenzenecarboximidothioate
CID 144862390
ethyl 3-(aminomethyl)benzoate
CID 15079215
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
CID 153350537
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The IUPAC name of [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine (CID 143940090) is [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine.
What is the SMILES notation for [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The canonical SMILES for [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine is C=C(/N=C/C(Br)=C\C)c1cccc(CN)c1.
What is the InChIKey of [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The InChIKey is CBDQEBGFQCKVEY-ABLGDWAASA-N. The full InChI is InChI=1S/C13H15BrN2/c1-3-13(14)9-16-10(2)12-6-4-5-11(7-12)8-15/h3-7,9H,2,8,15H2,1H3/b13-3+,16-9+.
What are the key properties of [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine?
[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine has a molecular weight of 279.18 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine is sourced from PubChem (CID 143940090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).