(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine

C10H15BrN2O — CID 131002328

IUPAC(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
SMILESCOc1ccc([C@H](N)[C@H](C)N)cc1Br
InChIInChI=1S/C10H15BrN2O/c1-6(12)10(13)7-3-4-9(14-2)8(11)5-7/h3-6,10H,12-13H2,1-2H3/t6-,10+/m0/s1
InChIKeyXTPHAWQDAQABNG-QUBYGPBYSA-N
MW259.15 g/mol
LogP1.80
Rot. Bonds3

About (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine

(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine (PubChem CID 131002328) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
PubChem CID131002328
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
SMILESCOc1ccc([C@H](N)[C@H](C)N)cc1Br
InChIInChI=1S/C10H15BrN2O/c1-6(12)10(13)7-3-4-9(14-2)8(11)5-7/h3-6,10H,12-13H2,1-2H3/t6-,10+/m0/s1
InChIKeyXTPHAWQDAQABNG-QUBYGPBYSA-N
XLogP1.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
(1S,2S)-1-(3-methoxy-4-methylphenyl)propane-1,2-diamine
CID 130934760
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
1-(3-bromo-4-methylphenyl)propane-1,2-diamine
CID 131002270
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine?
The IUPAC name of (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine (CID 131002328) is (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine?
The canonical SMILES for (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine is COc1ccc([C@H](N)[C@H](C)N)cc1Br.
What is the InChIKey of (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine?
The InChIKey is XTPHAWQDAQABNG-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-6(12)10(13)7-3-4-9(14-2)8(11)5-7/h3-6,10H,12-13H2,1-2H3/t6-,10+/m0/s1.
What are the key properties of (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine?
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine has a molecular weight of 259.15 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 131002328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).