(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine

C13H18BrNO — CID 103091541

IUPAC(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
SMILESCCCOc1ccc(Br)cc1/C=C/C(C)N
InChIInChI=1S/C13H18BrNO/c1-3-8-16-13-7-6-12(14)9-11(13)5-4-10(2)15/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+
InChIKeyLNVVLKLGUDANGY-SNAWJCMRSA-N
MW284.20 g/mol
LogP3.60
Rot. Bonds5

About (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine

(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine (PubChem CID 103091541) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
PubChem CID103091541
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
SMILESCCCOc1ccc(Br)cc1/C=C/C(C)N
InChIInChI=1S/C13H18BrNO/c1-3-8-16-13-7-6-12(14)9-11(13)5-4-10(2)15/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+
InChIKeyLNVVLKLGUDANGY-SNAWJCMRSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
CID 55206726
(Z)-4-(5-bromo-2-propoxyphenyl)-3-methylbut-3-en-2-ol
CID 103091202
(Z)-4-(5-bromo-2-propoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093379
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
4-bromo-2-(2-methylbut-3-enyl)-1-propoxybenzene
CID 83934016
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine?
The IUPAC name of (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine (CID 103091541) is (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine.
What is the SMILES notation for (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine?
The canonical SMILES for (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine is CCCOc1ccc(Br)cc1/C=C/C(C)N.
What is the InChIKey of (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine?
The InChIKey is LNVVLKLGUDANGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-8-16-13-7-6-12(14)9-11(13)5-4-10(2)15/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+.
What are the key properties of (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine?
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine has a molecular weight of 284.20 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine is sourced from PubChem (CID 103091541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).