(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride

C11H18BrClN2O — CID 171205902

IUPAC(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc([C@H](N)CCCN)cc1Br.Cl
InChIInChI=1S/C11H17BrN2O.ClH/c1-15-11-5-4-8(7-9(11)12)10(14)3-2-6-13;/h4-5,7,10H,2-3,6,13-14H2,1H3;1H/t10-;/m1./s1
InChIKeyVBAOKPJCMBZPAA-HNCPQSOCSA-N
MW309.64 g/mol
LogP2.62
Rot. Bonds5

About (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride

(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171205902) has the molecular formula C11H18BrClN2O and a molecular weight of 309.64 g/mol. Its IUPAC name is (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
PubChem CID171205902
Molecular FormulaC11H18BrClN2O
Molecular Weight309.64 g/mol
Exact Mass308.03
IUPAC Name(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc([C@H](N)CCCN)cc1Br.Cl
InChIInChI=1S/C11H17BrN2O.ClH/c1-15-11-5-4-8(7-9(11)12)10(14)3-2-6-13;/h4-5,7,10H,2-3,6,13-14H2,1H3;1H/t10-;/m1./s1
InChIKeyVBAOKPJCMBZPAA-HNCPQSOCSA-N
XLogP2.62
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.64
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride (CID 171205902) is (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride is COc1ccc([C@H](N)CCCN)cc1Br.Cl.
What is the InChIKey of (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is VBAOKPJCMBZPAA-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H17BrN2O.ClH/c1-15-11-5-4-8(7-9(11)12)10(14)3-2-6-13;/h4-5,7,10H,2-3,6,13-14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride?
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 309.64 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).