(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine

C13H16BrNO — CID 117453223

IUPAC(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C13H16BrNO/c14-12-6-5-10(2-1-7-15)8-13(12)16-9-11-3-4-11/h1-2,5-6,8,11H,3-4,7,9,15H2/b2-1+
InChIKeyMQRPOPKXKQBIBT-OWOJBTEDSA-N
MW282.18 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine

(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine (PubChem CID 117453223) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine
PubChem CID117453223
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C13H16BrNO/c14-12-6-5-10(2-1-7-15)8-13(12)16-9-11-3-4-11/h1-2,5-6,8,11H,3-4,7,9,15H2/b2-1+
InChIKeyMQRPOPKXKQBIBT-OWOJBTEDSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[6-bromo-2-(cyclopropylmethoxy)-3-methoxyphenyl]prop-2-en-1-amine
CID 117497231
(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine
CID 117315957
2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84807749
4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
CID 125485318
5-bromo-4-(cyclopropylmethoxy)-2-methylpyridine
CID 144638458
4-bromo-5-(cyclopropylmethoxy)-2-methylaniline
CID 121221486
(E)-3-[3-chloro-5-(cyclobutylmethoxy)phenyl]prop-2-en-1-amine
CID 117382831
1-[4-bromo-3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117459052
2-[5-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 60906211
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
O-[[3-bromo-4-(cyclobutylmethoxy)phenyl]methyl]hydroxylamine
CID 117461132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine (CID 117453223) is (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine is NC/C=C/c1ccc(Br)c(OCC2CC2)c1.
What is the InChIKey of (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine?
The InChIKey is MQRPOPKXKQBIBT-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12-6-5-10(2-1-7-15)8-13(12)16-9-11-3-4-11/h1-2,5-6,8,11H,3-4,7,9,15H2/b2-1+.
What are the key properties of (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine?
(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine has a molecular weight of 282.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117453223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).