(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine

C14H18BrN — CID 10612741

IUPAC(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C/C(Br)=C\C)Cc1ccccc1
InChIInChI=1S/C14H18BrN/c1-3-10-16(12-14(15)4-2)11-13-8-6-5-7-9-13/h3-9H,1,10-12H2,2H3/b14-4+
InChIKeyXDMUQPAWURDBRJ-LNKIKWGQSA-N
MW280.21 g/mol
LogP3.97
Rot. Bonds6

About (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine

(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine (PubChem CID 10612741) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine
PubChem CID10612741
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C/C(Br)=C\C)Cc1ccccc1
InChIInChI=1S/C14H18BrN/c1-3-10-16(12-14(15)4-2)11-13-8-6-5-7-9-13/h3-9H,1,10-12H2,2H3/b14-4+
InChIKeyXDMUQPAWURDBRJ-LNKIKWGQSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
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2-[[benzyl(prop-2-enyl)amino]methyl]phenol
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N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
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CID 24938979
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
1-[benzyl(prop-2-enyl)amino]-3-phenylpropan-2-ol
CID 112818476
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
N-benzyl-N-[(2-ethenylphenyl)methyl]prop-2-en-1-amine
CID 122203539
4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
CID 10799280

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine (CID 10612741) is (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine is C=CCN(C/C(Br)=C\C)Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine?
The InChIKey is XDMUQPAWURDBRJ-LNKIKWGQSA-N. The full InChI is InChI=1S/C14H18BrN/c1-3-10-16(12-14(15)4-2)11-13-8-6-5-7-9-13/h3-9H,1,10-12H2,2H3/b14-4+.
What are the key properties of (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine?
(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine is sourced from PubChem (CID 10612741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).