N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine

C18H30N2 — CID 107364845

IUPACN'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
SMILESCC1CC(C)CC(N(CCCN)Cc2ccccc2)C1
InChIInChI=1S/C18H30N2/c1-15-11-16(2)13-18(12-15)20(10-6-9-19)14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14,19H2,1-2H3
InChIKeyHPZCOAGUXQAGAP-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.66
Rot. Bonds6

About N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine

N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine (PubChem CID 107364845) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
PubChem CID107364845
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC NameN'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
SMILESCC1CC(C)CC(N(CCCN)Cc2ccccc2)C1
InChIInChI=1S/C18H30N2/c1-15-11-16(2)13-18(12-15)20(10-6-9-19)14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14,19H2,1-2H3
InChIKeyHPZCOAGUXQAGAP-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine (CID 107364845) is N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine is CC1CC(C)CC(N(CCCN)Cc2ccccc2)C1.
What is the InChIKey of N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine?
The InChIKey is HPZCOAGUXQAGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-15-11-16(2)13-18(12-15)20(10-6-9-19)14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14,19H2,1-2H3.
What are the key properties of N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine?
N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine has a molecular weight of 274.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine is sourced from PubChem (CID 107364845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).