N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline

C18H29NO — CID 64753195

IUPACN-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NC1CC(C)CC(C)C1
InChIInChI=1S/C18H29NO/c1-5-8-20-18-12-13(2)6-7-17(18)19-16-10-14(3)9-15(4)11-16/h6-7,12,14-16,19H,5,8-11H2,1-4H3
InChIKeyWGEOMIQXQWHLNE-UHFFFAOYSA-N
MW275.44 g/mol
LogP5.02
Rot. Bonds5

About N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline

N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline (PubChem CID 64753195) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline
PubChem CID64753195
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NC1CC(C)CC(C)C1
InChIInChI=1S/C18H29NO/c1-5-8-20-18-12-13(2)6-7-17(18)19-16-10-14(3)9-15(4)11-16/h6-7,12,14-16,19H,5,8-11H2,1-4H3
InChIKeyWGEOMIQXQWHLNE-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline?
The IUPAC name of N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline (CID 64753195) is N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline?
The canonical SMILES for N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NC1CC(C)CC(C)C1.
What is the InChIKey of N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline?
The InChIKey is WGEOMIQXQWHLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-8-20-18-12-13(2)6-7-17(18)19-16-10-14(3)9-15(4)11-16/h6-7,12,14-16,19H,5,8-11H2,1-4H3.
What are the key properties of N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline?
N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline has a molecular weight of 275.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylcyclohexyl)-4-methyl-2-propoxyaniline is sourced from PubChem (CID 64753195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).