(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine

C9H13BrN2O — CID 130673057

IUPAC(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)c([C@H](N)CN)c1
InChIInChI=1S/C9H13BrN2O/c1-13-6-2-3-8(10)7(4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3/t9-/m1/s1
InChIKeyUALNOARXEQNUOL-SECBINFHSA-N
MW245.12 g/mol
LogP1.42
Rot. Bonds3

About (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine

(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine (PubChem CID 130673057) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
PubChem CID130673057
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)c([C@H](N)CN)c1
InChIInChI=1S/C9H13BrN2O/c1-13-6-2-3-8(10)7(4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3/t9-/m1/s1
InChIKeyUALNOARXEQNUOL-SECBINFHSA-N
XLogP1.42
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
1-(2-bromo-4-methoxyphenyl)ethane-1,2-diamine
CID 126973068
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
CID 112693724
(1R)-1-(5-methoxy-2-methylphenyl)ethane-1,2-diamine
CID 130648897
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(1S)-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201072
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
1-(2-bromo-5-methoxyphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 105098960

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine (CID 130673057) is (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine is COc1ccc(Br)c([C@H](N)CN)c1.
What is the InChIKey of (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is UALNOARXEQNUOL-SECBINFHSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-13-6-2-3-8(10)7(4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3/t9-/m1/s1.
What are the key properties of (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine?
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 245.12 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 130673057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).