3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine

C11H17BrN2 — CID 130574098

IUPAC3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine
SMILESCc1cccc(NC(C)C(C)N)c1Br
InChIInChI=1S/C11H17BrN2/c1-7-5-4-6-10(11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3
InChIKeyDPLVTCWGJWRKCS-UHFFFAOYSA-N
MW257.18 g/mol
LogP2.91
Rot. Bonds3

About 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine

3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine (PubChem CID 130574098) has the molecular formula C11H17BrN2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine
PubChem CID130574098
Molecular FormulaC11H17BrN2
Molecular Weight257.18 g/mol
Exact Mass256.06
IUPAC Name3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine
SMILESCc1cccc(NC(C)C(C)N)c1Br
InChIInChI=1S/C11H17BrN2/c1-7-5-4-6-10(11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3
InChIKeyDPLVTCWGJWRKCS-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
3-N-(2,4-dibromophenyl)butane-2,3-diamine
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1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
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2-bromo-1-[2-(2-bromo-3-methylphenyl)phenyl]-3-methylbenzene
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(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
CID 107985251
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine?
The IUPAC name of 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine (CID 130574098) is 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine?
The canonical SMILES for 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine is Cc1cccc(NC(C)C(C)N)c1Br.
What is the InChIKey of 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine?
The InChIKey is DPLVTCWGJWRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-7-5-4-6-10(11(7)12)14-9(3)8(2)13/h4-6,8-9,14H,13H2,1-3H3.
What are the key properties of 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine?
3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine has a molecular weight of 257.18 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-3-methylphenyl)butane-2,3-diamine is sourced from PubChem (CID 130574098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).