1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine

C13H19BrN2O — CID 82858096

IUPAC1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
SMILESCOc1cc(Br)cc(NC2CCCC(N)C2)c1
InChIInChI=1S/C13H19BrN2O/c1-17-13-6-9(14)5-12(8-13)16-11-4-2-3-10(15)7-11/h5-6,8,10-11,16H,2-4,7,15H2,1H3
InChIKeyYHRAKOQJSXFCAS-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.14
Rot. Bonds3

About 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine

1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine (PubChem CID 82858096) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
PubChem CID82858096
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
SMILESCOc1cc(Br)cc(NC2CCCC(N)C2)c1
InChIInChI=1S/C13H19BrN2O/c1-17-13-6-9(14)5-12(8-13)16-11-4-2-3-10(15)7-11/h5-6,8,10-11,16H,2-4,7,15H2,1H3
InChIKeyYHRAKOQJSXFCAS-UHFFFAOYSA-N
XLogP3.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine (CID 82858096) is 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine is COc1cc(Br)cc(NC2CCCC(N)C2)c1.
What is the InChIKey of 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine?
The InChIKey is YHRAKOQJSXFCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-17-13-6-9(14)5-12(8-13)16-11-4-2-3-10(15)7-11/h5-6,8,10-11,16H,2-4,7,15H2,1H3.
What are the key properties of 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine?
1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine has a molecular weight of 299.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 82858096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).