N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine

C20H39N3 — CID 2845580

IUPACN'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C20H39N3/c1-20(2)18-10-9-17(19(20)15-18)16-23(13-7-11-21(3)4)14-8-12-22(5)6/h9,18-19H,7-8,10-16H2,1-6H3
InChIKeyJCGPFEIOWTWNEM-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.18
Rot. Bonds10

About N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 2845580) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID2845580
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC NameN'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C20H39N3/c1-20(2)18-10-9-17(19(20)15-18)16-23(13-7-11-21(3)4)14-8-12-22(5)6/h9,18-19H,7-8,10-16H2,1-6H3
InChIKeyJCGPFEIOWTWNEM-UHFFFAOYSA-N
XLogP3.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine (CID 2845580) is N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine is CN(C)CCCN(CCCN(C)C)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is JCGPFEIOWTWNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-20(2)18-10-9-17(19(20)15-18)16-23(13-7-11-21(3)4)14-8-12-22(5)6/h9,18-19H,7-8,10-16H2,1-6H3.
What are the key properties of N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 321.55 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N'-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2845580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).