N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine

C18H34N2O2 — CID 171081511

IUPACN'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCCCOCCOC1=CCC(C)C=C1
InChIInChI=1S/C18H34N2O2/c1-4-12-20(3)13-11-19-10-5-14-21-15-16-22-18-8-6-17(2)7-9-18/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3
InChIKeyJFTCXTNQYSXELM-UHFFFAOYSA-N
MW310.48 g/mol
LogP2.82
Rot. Bonds13

About N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine

N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine (PubChem CID 171081511) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine
PubChem CID171081511
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC NameN'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCCCOCCOC1=CCC(C)C=C1
InChIInChI=1S/C18H34N2O2/c1-4-12-20(3)13-11-19-10-5-14-21-15-16-22-18-8-6-17(2)7-9-18/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3
InChIKeyJFTCXTNQYSXELM-UHFFFAOYSA-N
XLogP2.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine (CID 171081511) is N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine is CCCN(C)CCNCCCOCCOC1=CCC(C)C=C1.
What is the InChIKey of N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine?
The InChIKey is JFTCXTNQYSXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-4-12-20(3)13-11-19-10-5-14-21-15-16-22-18-8-6-17(2)7-9-18/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3.
What are the key properties of N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine?
N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine has a molecular weight of 310.48 g/mol, XLogP of 2.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]propyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 171081511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).