5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine

C16H26N2 — CID 112648163

IUPAC5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine
SMILESCc1cc(N)cc(NC2CCCCC2C(C)C)c1
InChIInChI=1S/C16H26N2/c1-11(2)15-6-4-5-7-16(15)18-14-9-12(3)8-13(17)10-14/h8-11,15-16,18H,4-7,17H2,1-3H3
InChIKeyPLYJCCTUQYRXMI-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.20
Rot. Bonds3

About 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine

5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine (PubChem CID 112648163) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine
PubChem CID112648163
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine
SMILESCc1cc(N)cc(NC2CCCCC2C(C)C)c1
InChIInChI=1S/C16H26N2/c1-11(2)15-6-4-5-7-16(15)18-14-9-12(3)8-13(17)10-14/h8-11,15-16,18H,4-7,17H2,1-3H3
InChIKeyPLYJCCTUQYRXMI-UHFFFAOYSA-N
XLogP4.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.20
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 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine (CID 112648163) is 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine is Cc1cc(N)cc(NC2CCCCC2C(C)C)c1.
What is the InChIKey of 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine?
The InChIKey is PLYJCCTUQYRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-11(2)15-6-4-5-7-16(15)18-14-9-12(3)8-13(17)10-14/h8-11,15-16,18H,4-7,17H2,1-3H3.
What are the key properties of 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine?
5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine has a molecular weight of 246.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-(2-propan-2-ylcyclohexyl)benzene-1,3-diamine is sourced from PubChem (CID 112648163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).