3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine

C13H18BrNO — CID 117457198

IUPAC3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
SMILESC=C(C)COc1ccc(CCCN)cc1Br
InChIInChI=1S/C13H18BrNO/c1-10(2)9-16-13-6-5-11(4-3-7-15)8-12(13)14/h5-6,8H,1,3-4,7,9,15H2,2H3
InChIKeyMWHCPECMVQABKN-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine

3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine (PubChem CID 117457198) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
PubChem CID117457198
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
SMILESC=C(C)COc1ccc(CCCN)cc1Br
InChIInChI=1S/C13H18BrNO/c1-10(2)9-16-13-6-5-11(4-3-7-15)8-12(13)14/h5-6,8H,1,3-4,7,9,15H2,2H3
InChIKeyMWHCPECMVQABKN-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
2-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 107692680
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63051658
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine?
The IUPAC name of 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine (CID 117457198) is 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine is C=C(C)COc1ccc(CCCN)cc1Br.
What is the InChIKey of 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine?
The InChIKey is MWHCPECMVQABKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(2)9-16-13-6-5-11(4-3-7-15)8-12(13)14/h5-6,8H,1,3-4,7,9,15H2,2H3.
What are the key properties of 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine?
3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine is sourced from PubChem (CID 117457198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).