1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine

C16H26N2 — CID 79459321

IUPAC1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine
SMILESCC(C)(C)c1ccccc1NC1CCCC(N)C1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-9-4-5-10-15(14)18-13-8-6-7-12(17)11-13/h4-5,9-10,12-13,18H,6-8,11,17H2,1-3H3
InChIKeyHKFPFJWBZKEVLA-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.67
Rot. Bonds2

About 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine

1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine (PubChem CID 79459321) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine
PubChem CID79459321
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine
SMILESCC(C)(C)c1ccccc1NC1CCCC(N)C1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-9-4-5-10-15(14)18-13-8-6-7-12(17)11-13/h4-5,9-10,12-13,18H,6-8,11,17H2,1-3H3
InChIKeyHKFPFJWBZKEVLA-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine (CID 79459321) is 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine is CC(C)(C)c1ccccc1NC1CCCC(N)C1.
What is the InChIKey of 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine?
The InChIKey is HKFPFJWBZKEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-16(2,3)14-9-4-5-10-15(14)18-13-8-6-7-12(17)11-13/h4-5,9-10,12-13,18H,6-8,11,17H2,1-3H3.
What are the key properties of 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine?
1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79459321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).