(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine

C11H17BrN2O — CID 171224402

IUPAC(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
SMILESCOc1ccc(Br)c([C@@H](N)CCCN)c1
InChIInChI=1S/C11H17BrN2O/c1-15-8-4-5-10(12)9(7-8)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m0/s1
InChIKeyMCNTZFBGCXWIPS-NSHDSACASA-N
MW273.17 g/mol
LogP2.20
Rot. Bonds5

About (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine

(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine (PubChem CID 171224402) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
PubChem CID171224402
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
SMILESCOc1ccc(Br)c([C@@H](N)CCCN)c1
InChIInChI=1S/C11H17BrN2O/c1-15-8-4-5-10(12)9(7-8)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m0/s1
InChIKeyMCNTZFBGCXWIPS-NSHDSACASA-N
XLogP2.20
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
1-(2-bromo-5-methoxyphenyl)hex-4-yn-1-amine
CID 105181442
1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
CID 112693724
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
CID 171229223

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine (CID 171224402) is (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine is COc1ccc(Br)c([C@@H](N)CCCN)c1.
What is the InChIKey of (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine?
The InChIKey is MCNTZFBGCXWIPS-NSHDSACASA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-15-8-4-5-10(12)9(7-8)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine?
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine has a molecular weight of 273.17 g/mol, XLogP of 2.20, 5 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)butane-1,4-diamine is sourced from PubChem (CID 171224402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).