(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine

C11H17BrN2 — CID 171203884

IUPAC(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
SMILESCc1ccc([C@H](N)CCCN)cc1Br
InChIInChI=1S/C11H17BrN2/c1-8-4-5-9(7-10(8)12)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m1/s1
InChIKeyHWHUUXVZKXBXCG-LLVKDONJSA-N
MW257.17 g/mol
LogP2.50
Rot. Bonds4

About (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine

(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine (PubChem CID 171203884) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
PubChem CID171203884
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
SMILESCc1ccc([C@H](N)CCCN)cc1Br
InChIInChI=1S/C11H17BrN2/c1-8-4-5-9(7-10(8)12)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m1/s1
InChIKeyHWHUUXVZKXBXCG-LLVKDONJSA-N
XLogP2.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 171223924
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
1-(3-bromo-4-methylphenyl)-2-(4-chlorophenyl)ethanamine
CID 81472195
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
(1R)-1-(3-bromo-4-methylphenyl)-2-cyclopropylethanamine
CID 130618346

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine?
The IUPAC name of (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine (CID 171203884) is (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine.
What is the SMILES notation for (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine?
The canonical SMILES for (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine is Cc1ccc([C@H](N)CCCN)cc1Br.
What is the InChIKey of (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine?
The InChIKey is HWHUUXVZKXBXCG-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8-4-5-9(7-10(8)12)11(14)3-2-6-13/h4-5,7,11H,2-3,6,13-14H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine?
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine has a molecular weight of 257.17 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine is sourced from PubChem (CID 171203884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).