N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine

C21H43N3 — CID 3741519

IUPACN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine
SMILESCC1=C(CCN(CCCN(C)C)CCCN(C)C)C(C)(C)CCC1
InChIInChI=1S/C21H43N3/c1-19-11-8-13-21(2,3)20(19)12-18-24(16-9-14-22(4)5)17-10-15-23(6)7/h8-18H2,1-7H3
InChIKeySITDYBQXNOOFNG-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.11
Rot. Bonds11

About N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine (PubChem CID 3741519) has the molecular formula C21H43N3 and a molecular weight of 337.60 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine
PubChem CID3741519
Molecular FormulaC21H43N3
Molecular Weight337.60 g/mol
Exact Mass337.35
IUPAC NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine
SMILESCC1=C(CCN(CCCN(C)C)CCCN(C)C)C(C)(C)CCC1
InChIInChI=1S/C21H43N3/c1-19-11-8-13-21(2,3)20(19)12-18-24(16-9-14-22(4)5)17-10-15-23(6)7/h8-18H2,1-7H3
InChIKeySITDYBQXNOOFNG-UHFFFAOYSA-N
XLogP4.11
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.11
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,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine (CID 3741519) is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine is CC1=C(CCN(CCCN(C)C)CCCN(C)C)C(C)(C)CCC1.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine?
The InChIKey is SITDYBQXNOOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3/c1-19-11-8-13-21(2,3)20(19)12-18-24(16-9-14-22(4)5)17-10-15-23(6)7/h8-18H2,1-7H3.
What are the key properties of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine has a molecular weight of 337.60 g/mol, XLogP of 4.11, 11 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,N-dimethyl-N'-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 3741519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).