5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine

C20H38N2O — CID 130243851

IUPAC5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine
SMILESCCCN(C1=CC=CC(C)C1C)C(C)CCOCCNC(C)C
InChIInChI=1S/C20H38N2O/c1-7-13-22(20-10-8-9-17(4)19(20)6)18(5)11-14-23-15-12-21-16(2)3/h8-10,16-19,21H,7,11-15H2,1-6H3
InChIKeyHIACOOBYOVNUEG-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.22
Rot. Bonds11

About 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine

5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine (PubChem CID 130243851) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine
PubChem CID130243851
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine
SMILESCCCN(C1=CC=CC(C)C1C)C(C)CCOCCNC(C)C
InChIInChI=1S/C20H38N2O/c1-7-13-22(20-10-8-9-17(4)19(20)6)18(5)11-14-23-15-12-21-16(2)3/h8-10,16-19,21H,7,11-15H2,1-6H3
InChIKeyHIACOOBYOVNUEG-UHFFFAOYSA-N
XLogP4.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine (CID 130243851) is 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine is CCCN(C1=CC=CC(C)C1C)C(C)CCOCCNC(C)C.
What is the InChIKey of 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine?
The InChIKey is HIACOOBYOVNUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O/c1-7-13-22(20-10-8-9-17(4)19(20)6)18(5)11-14-23-15-12-21-16(2)3/h8-10,16-19,21H,7,11-15H2,1-6H3.
What are the key properties of 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine?
5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine has a molecular weight of 322.54 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[4-[2-(propan-2-ylamino)ethoxy]butan-2-yl]-N-propylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130243851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).