N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine

C34H60N2 — CID 158136489

IUPACN-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine
SMILESCc1cccc(N(CCCCCCN(C)C2CC(C)(C)CC(C)(C)C2)C2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C34H60N2/c1-27-16-15-17-28(20-27)36(30-23-33(6,7)26-34(8,9)24-30)19-14-12-11-13-18-35(10)29-21-31(2,3)25-32(4,5)22-29/h15-17,20,29-30H,11-14,18-19,21-26H2,1-10H3
InChIKeyFTKHKYZLTZBUKF-UHFFFAOYSA-N
MW496.87 g/mol
LogP9.50
Rot. Bonds10

About N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine

N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine (PubChem CID 158136489) has the molecular formula C34H60N2 and a molecular weight of 496.87 g/mol. Its IUPAC name is N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine
PubChem CID158136489
Molecular FormulaC34H60N2
Molecular Weight496.87 g/mol
Exact Mass496.48
IUPAC NameN-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine
SMILESCc1cccc(N(CCCCCCN(C)C2CC(C)(C)CC(C)(C)C2)C2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C34H60N2/c1-27-16-15-17-28(20-27)36(30-23-33(6,7)26-34(8,9)24-30)19-14-12-11-13-18-35(10)29-21-31(2,3)25-32(4,5)22-29/h15-17,20,29-30H,11-14,18-19,21-26H2,1-10H3
InChIKeyFTKHKYZLTZBUKF-UHFFFAOYSA-N
XLogP9.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11669239

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine?
The IUPAC name of N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine (CID 158136489) is N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine.
What is the SMILES notation for N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine?
The canonical SMILES for N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine is Cc1cccc(N(CCCCCCN(C)C2CC(C)(C)CC(C)(C)C2)C2CC(C)(C)CC(C)(C)C2)c1.
What is the InChIKey of N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine?
The InChIKey is FTKHKYZLTZBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2/c1-27-16-15-17-28(20-27)36(30-23-33(6,7)26-34(8,9)24-30)19-14-12-11-13-18-35(10)29-21-31(2,3)25-32(4,5)22-29/h15-17,20,29-30H,11-14,18-19,21-26H2,1-10H3.
What are the key properties of N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine?
N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine has a molecular weight of 496.87 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine is sourced from PubChem (CID 158136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).