2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine

C12H15Br2NO — CID 134575639

IUPAC2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine
SMILESC=CCOc1ccc(C(Br)C(Br)CN)cc1
InChIInChI=1S/C12H15Br2NO/c1-2-7-16-10-5-3-9(4-6-10)12(14)11(13)8-15/h2-6,11-12H,1,7-8,15H2
InChIKeyYZNHUBNULREQOI-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.41
Rot. Bonds6

About 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine

2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine (PubChem CID 134575639) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine
PubChem CID134575639
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine
SMILESC=CCOc1ccc(C(Br)C(Br)CN)cc1
InChIInChI=1S/C12H15Br2NO/c1-2-7-16-10-5-3-9(4-6-10)12(14)11(13)8-15/h2-6,11-12H,1,7-8,15H2
InChIKeyYZNHUBNULREQOI-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-prop-2-enoxyphenyl)ethanamine
CID 63367601
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317
1-(2,2-dimethylpentan-3-yl)-4-prop-2-enoxybenzene
CID 143199610
1-(bromomethoxy)-4-prop-2-enoxybenzene
CID 23452925
4-[1,2,2-tris(4-prop-2-enoxyphenyl)ethyl]phenol
CID 118013728
(1R)-2,2,2-trifluoro-1-(4-prop-2-enoxyphenyl)ethanol
CID 71494810
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
(4-prop-2-enoxyphenyl)hydrazine
CID 14980521
1-prop-2-enoxy-4-[(4-prop-2-enoxyphenyl)disulfanyl]benzene
CID 22556356
CID 174846151
CID 174846151
4-(4-prop-2-enoxyphenyl)phenol
CID 14817245
2-(4-prop-2-enoxyphenoxy)acetamide
CID 3608594

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine?
The IUPAC name of 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine (CID 134575639) is 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine.
What is the SMILES notation for 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine?
The canonical SMILES for 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine is C=CCOc1ccc(C(Br)C(Br)CN)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine?
The InChIKey is YZNHUBNULREQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-2-7-16-10-5-3-9(4-6-10)12(14)11(13)8-15/h2-6,11-12H,1,7-8,15H2.
What are the key properties of 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine?
2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine has a molecular weight of 349.07 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-prop-2-enoxyphenyl)propan-1-amine is sourced from PubChem (CID 134575639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).