4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine

C16H29N3 — CID 134457685

IUPAC4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine
SMILESCCCCN(CCC)C1=CC(NC)=C(NC)CC=C1
InChIInChI=1S/C16H29N3/c1-5-7-12-19(11-6-2)14-9-8-10-15(17-3)16(13-14)18-4/h8-9,13,17-18H,5-7,10-12H2,1-4H3
InChIKeyGKCMXAJVMOOBJG-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.99
Rot. Bonds8

About 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine

4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine (PubChem CID 134457685) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine
PubChem CID134457685
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine
SMILESCCCCN(CCC)C1=CC(NC)=C(NC)CC=C1
InChIInChI=1S/C16H29N3/c1-5-7-12-19(11-6-2)14-9-8-10-15(17-3)16(13-14)18-4/h8-9,13,17-18H,5-7,10-12H2,1-4H3
InChIKeyGKCMXAJVMOOBJG-UHFFFAOYSA-N
XLogP2.99
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine?
The IUPAC name of 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine (CID 134457685) is 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine.
What is the SMILES notation for 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine?
The canonical SMILES for 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine is CCCCN(CCC)C1=CC(NC)=C(NC)CC=C1.
What is the InChIKey of 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine?
The InChIKey is GKCMXAJVMOOBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-5-7-12-19(11-6-2)14-9-8-10-15(17-3)16(13-14)18-4/h8-9,13,17-18H,5-7,10-12H2,1-4H3.
What are the key properties of 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine?
4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine has a molecular weight of 263.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine is sourced from PubChem (CID 134457685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).