(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine

C13H18BrN — CID 103092540

IUPAC(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine
SMILESCCNC(C)/C=C/c1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-4-15-11(3)5-6-12-7-8-13(14)10(2)9-12/h5-9,11,15H,4H2,1-3H3/b6-5+
InChIKeyMSRQOASBIKFRKI-AATRIKPKSA-N
MW268.20 g/mol
LogP3.77
Rot. Bonds4

About (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine

(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine (PubChem CID 103092540) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine
PubChem CID103092540
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine
SMILESCCNC(C)/C=C/c1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-4-15-11(3)5-6-12-7-8-13(14)10(2)9-12/h5-9,11,15H,4H2,1-3H3/b6-5+
InChIKeyMSRQOASBIKFRKI-AATRIKPKSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-(4-bromo-3-methylphenyl)but-3-en-2-amine
CID 103091622
(E)-4-(4-chlorophenyl)-N-ethylbut-3-en-2-amine
CID 103092390
(E)-4-(4,5-dibromothiophen-2-yl)-N-ethylbut-3-en-2-amine
CID 103092444
3-(4-bromo-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340621
(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine
CID 103092349
(E)-3-(4-bromo-3-methylphenyl)prop-2-en-1-ol
CID 83537442
(E)-4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-2-amine
CID 103092384
(E)-4-(4-bromo-2-fluorophenyl)-N-ethylbut-3-en-2-amine
CID 103092280
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
CID 103092555
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
2-[(4-bromo-3-methylphenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 79338842
N-[3-(4-bromo-3-methylphenyl)prop-2-enyl]acetamide
CID 169466489

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine?
The IUPAC name of (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine (CID 103092540) is (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine is CCNC(C)/C=C/c1ccc(Br)c(C)c1.
What is the InChIKey of (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine?
The InChIKey is MSRQOASBIKFRKI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-15-11(3)5-6-12-7-8-13(14)10(2)9-12/h5-9,11,15H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine?
(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine has a molecular weight of 268.20 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine is sourced from PubChem (CID 103092540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).