[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine

C10H11BrClNO — CID 76985667

IUPAC[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine
SMILESNCc1ccc(OCC=CCl)c(Br)c1
InChIInChI=1S/C10H11BrClNO/c11-9-6-8(7-13)2-3-10(9)14-5-1-4-12/h1-4,6H,5,7,13H2
InChIKeyBSZNHRVEHKZFFC-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.04
Rot. Bonds4

About [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine

[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine (PubChem CID 76985667) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine
PubChem CID76985667
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine
SMILESNCc1ccc(OCC=CCl)c(Br)c1
InChIInChI=1S/C10H11BrClNO/c11-9-6-8(7-13)2-3-10(9)14-5-1-4-12/h1-4,6H,5,7,13H2
InChIKeyBSZNHRVEHKZFFC-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60878117
2-[3-chloro-4-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 76914655
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
[3-bromo-4-(2,3-dichlorophenoxy)phenyl]methanamine
CID 82798223
[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]methanamine
CID 107879157
[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methanamine
CID 66141104
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
[3-[(E)-3-chloroprop-2-enoxy]-4-methoxyphenyl]methanol
CID 28562270
[3-bromo-4-(2-phenylethoxy)phenyl]methanamine;hydrochloride
CID 139210923
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
CID 107899501

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine (CID 76985667) is [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine is NCc1ccc(OCC=CCl)c(Br)c1.
What is the InChIKey of [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine?
The InChIKey is BSZNHRVEHKZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c11-9-6-8(7-13)2-3-10(9)14-5-1-4-12/h1-4,6H,5,7,13H2.
What are the key properties of [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine?
[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine has a molecular weight of 276.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 76985667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).