2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine

C16H25BrN2 — CID 82761182

IUPAC2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine
SMILESCc1ccc(Br)c(NC(CN)CC2CCCCC2)c1
InChIInChI=1S/C16H25BrN2/c1-12-7-8-15(17)16(9-12)19-14(11-18)10-13-5-3-2-4-6-13/h7-9,13-14,19H,2-6,10-11,18H2,1H3
InChIKeyIHQDBQJRGBXIBB-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.47
Rot. Bonds5

About 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine

2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine (PubChem CID 82761182) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine
PubChem CID82761182
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine
SMILESCc1ccc(Br)c(NC(CN)CC2CCCCC2)c1
InChIInChI=1S/C16H25BrN2/c1-12-7-8-15(17)16(9-12)19-14(11-18)10-13-5-3-2-4-6-13/h7-9,13-14,19H,2-6,10-11,18H2,1H3
InChIKeyIHQDBQJRGBXIBB-UHFFFAOYSA-N
XLogP4.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine?
The IUPAC name of 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine (CID 82761182) is 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine is Cc1ccc(Br)c(NC(CN)CC2CCCCC2)c1.
What is the InChIKey of 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine?
The InChIKey is IHQDBQJRGBXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-7-8-15(17)16(9-12)19-14(11-18)10-13-5-3-2-4-6-13/h7-9,13-14,19H,2-6,10-11,18H2,1H3.
What are the key properties of 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine?
2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine has a molecular weight of 325.29 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine is sourced from PubChem (CID 82761182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).