1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine

C13H17BrClNO — CID 113277161

IUPAC1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
SMILESC=C(Br)COc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C13H17BrClNO/c1-3-10(16)7-11-12(15)5-4-6-13(11)17-8-9(2)14/h4-6,10H,2-3,7-8,16H2,1H3
InChIKeyWWLUPCDXZGSBHH-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine

1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine (PubChem CID 113277161) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
PubChem CID113277161
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
SMILESC=C(Br)COc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C13H17BrClNO/c1-3-10(16)7-11-12(15)5-4-6-13(11)17-8-9(2)14/h4-6,10H,2-3,7-8,16H2,1H3
InChIKeyWWLUPCDXZGSBHH-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
CID 114322009
N-[[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114319778
1-[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]propan-2-amine
CID 114321838
1-[2-chloro-6-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 114321998
3-[2-(2-aminobutyl)-3-chlorophenoxy]-N-methylpropanamide
CID 114322156
1-[2-chloro-6-(cyclohexylmethoxy)phenyl]butan-2-amine
CID 114322036
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705
1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
CID 116617169
1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 114322152
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine?
The IUPAC name of 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine (CID 113277161) is 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine is C=C(Br)COc1cccc(Cl)c1CC(N)CC.
What is the InChIKey of 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine?
The InChIKey is WWLUPCDXZGSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-3-10(16)7-11-12(15)5-4-6-13(11)17-8-9(2)14/h4-6,10H,2-3,7-8,16H2,1H3.
What are the key properties of 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine?
1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine has a molecular weight of 318.64 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine is sourced from PubChem (CID 113277161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).