3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine

C16H26N2 — CID 115550273

IUPAC3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine
SMILESCCCC1CCC(Nc2c(C)cccc2N)CC1
InChIInChI=1S/C16H26N2/c1-3-5-13-8-10-14(11-9-13)18-16-12(2)6-4-7-15(16)17/h4,6-7,13-14,18H,3,5,8-11,17H2,1-2H3
InChIKeyJDPJKVTWBHCBDL-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.35
Rot. Bonds4

About 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine

3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine (PubChem CID 115550273) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine
PubChem CID115550273
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine
SMILESCCCC1CCC(Nc2c(C)cccc2N)CC1
InChIInChI=1S/C16H26N2/c1-3-5-13-8-10-14(11-9-13)18-16-12(2)6-4-7-15(16)17/h4,6-7,13-14,18H,3,5,8-11,17H2,1-2H3
InChIKeyJDPJKVTWBHCBDL-UHFFFAOYSA-N
XLogP4.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine (CID 115550273) is 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine is CCCC1CCC(Nc2c(C)cccc2N)CC1.
What is the InChIKey of 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine?
The InChIKey is JDPJKVTWBHCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-5-13-8-10-14(11-9-13)18-16-12(2)6-4-7-15(16)17/h4,6-7,13-14,18H,3,5,8-11,17H2,1-2H3.
What are the key properties of 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine?
3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine has a molecular weight of 246.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(4-propylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 115550273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).