3-N-cyclooctyl-4-methylbenzene-1,3-diamine

C15H24N2 — CID 62590310

IUPAC3-N-cyclooctyl-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCCCCCC1
InChIInChI=1S/C15H24N2/c1-12-9-10-13(16)11-15(12)17-14-7-5-3-2-4-6-8-14/h9-11,14,17H,2-8,16H2,1H3
InChIKeyYSEZEDVJQHLDCM-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.10
Rot. Bonds2

About 3-N-cyclooctyl-4-methylbenzene-1,3-diamine

3-N-cyclooctyl-4-methylbenzene-1,3-diamine (PubChem CID 62590310) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-N-cyclooctyl-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclooctyl-4-methylbenzene-1,3-diamine
PubChem CID62590310
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name3-N-cyclooctyl-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCCCCCC1
InChIInChI=1S/C15H24N2/c1-12-9-10-13(16)11-15(12)17-14-7-5-3-2-4-6-8-14/h9-11,14,17H,2-8,16H2,1H3
InChIKeyYSEZEDVJQHLDCM-UHFFFAOYSA-N
XLogP4.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclooctyl-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-cyclooctyl-4-methylbenzene-1,3-diamine (CID 62590310) is 3-N-cyclooctyl-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclooctyl-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclooctyl-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1NC1CCCCCCC1.
What is the InChIKey of 3-N-cyclooctyl-4-methylbenzene-1,3-diamine?
The InChIKey is YSEZEDVJQHLDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-9-10-13(16)11-15(12)17-14-7-5-3-2-4-6-8-14/h9-11,14,17H,2-8,16H2,1H3.
What are the key properties of 3-N-cyclooctyl-4-methylbenzene-1,3-diamine?
3-N-cyclooctyl-4-methylbenzene-1,3-diamine has a molecular weight of 232.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclooctyl-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 62590310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).