(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine

C12H15BrClN — CID 103092890

IUPAC(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine
SMILESCNC(C)/C(C)=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN/c1-8(9(2)15-3)6-10-4-5-12(14)11(13)7-10/h4-7,9,15H,1-3H3/b8-6+
InChIKeySYUMRFFCSBYVCK-SOFGYWHQSA-N
MW288.62 g/mol
LogP4.11
Rot. Bonds3

About (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine

(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine (PubChem CID 103092890) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine
PubChem CID103092890
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine
SMILESCNC(C)/C(C)=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN/c1-8(9(2)15-3)6-10-4-5-12(14)11(13)7-10/h4-7,9,15H,1-3H3/b8-6+
InChIKeySYUMRFFCSBYVCK-SOFGYWHQSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine
CID 103091980
(E)-4-(4-fluoro-3-methylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093183
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N,3-dimethylbut-3-en-2-amine
CID 103092888
N-[(2Z)-2-[(3-bromo-4-chlorophenyl)methylidene]-3-methylbutyl]cyclopropanamine
CID 83241300
(Z)-4-(3-ethoxy-4-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092940
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
1-(3-bromo-4-chlorophenyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 115567213
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
(E)-4-(4-fluoro-2-methylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093148
2-[2-chloro-6-methoxy-4-[(E)-2-methyl-3-(methylamino)but-1-enyl]phenoxy]acetamide
CID 103092894

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine?
The IUPAC name of (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine (CID 103092890) is (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine is CNC(C)/C(C)=C/c1ccc(Cl)c(Br)c1.
What is the InChIKey of (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine?
The InChIKey is SYUMRFFCSBYVCK-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-8(9(2)15-3)6-10-4-5-12(14)11(13)7-10/h4-7,9,15H,1-3H3/b8-6+.
What are the key properties of (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine?
(E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine has a molecular weight of 288.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-chlorophenyl)-N,3-dimethylbut-3-en-2-amine is sourced from PubChem (CID 103092890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).