N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine

C22H37N3 — CID 143376270

IUPACN-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCC1=CCCC=C1)CCCNCC1=CCCC=C1
InChIInChI=1S/C22H37N3/c1-25(19-9-16-24-20-22-12-6-3-7-13-22)18-8-15-23-17-14-21-10-4-2-5-11-21/h4,6,10-13,23-24H,2-3,5,7-9,14-20H2,1H3
InChIKeyFGGPEBMEAMARSO-UHFFFAOYSA-N
MW343.56 g/mol
LogP3.82
Rot. Bonds13

About N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine

N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine (PubChem CID 143376270) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine
PubChem CID143376270
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC NameN-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCC1=CCCC=C1)CCCNCC1=CCCC=C1
InChIInChI=1S/C22H37N3/c1-25(19-9-16-24-20-22-12-6-3-7-13-22)18-8-15-23-17-14-21-10-4-2-5-11-21/h4,6,10-13,23-24H,2-3,5,7-9,14-20H2,1H3
InChIKeyFGGPEBMEAMARSO-UHFFFAOYSA-N
XLogP3.82
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine (CID 143376270) is N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine is CN(CCCNCCC1=CCCC=C1)CCCNCC1=CCCC=C1.
What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine?
The InChIKey is FGGPEBMEAMARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3/c1-25(19-9-16-24-20-22-12-6-3-7-13-22)18-8-15-23-17-14-21-10-4-2-5-11-21/h4,6,10-13,23-24H,2-3,5,7-9,14-20H2,1H3.
What are the key properties of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine?
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine has a molecular weight of 343.56 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 143376270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).