2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine

C13H20N2 — CID 123655324

IUPAC2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine
SMILESCCCCN(CC)C1=C=CC=CC=C1N
InChIInChI=1S/C13H20N2/c1-3-5-11-15(4-2)13-10-8-6-7-9-12(13)14/h6-9H,3-5,11,14H2,1-2H3
InChIKeyCXXWWUHEKQDLPO-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.56
Rot. Bonds5

About 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine

2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine (PubChem CID 123655324) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine.

Molecular Properties

Compound Name2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine
PubChem CID123655324
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine
SMILESCCCCN(CC)C1=C=CC=CC=C1N
InChIInChI=1S/C13H20N2/c1-3-5-11-15(4-2)13-10-8-6-7-9-12(13)14/h6-9H,3-5,11,14H2,1-2H3
InChIKeyCXXWWUHEKQDLPO-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine?
The IUPAC name of 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine (CID 123655324) is 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine.
What is the SMILES notation for 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine?
The canonical SMILES for 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine is CCCCN(CC)C1=C=CC=CC=C1N.
What is the InChIKey of 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine?
The InChIKey is CXXWWUHEKQDLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-5-11-15(4-2)13-10-8-6-7-9-12(13)14/h6-9H,3-5,11,14H2,1-2H3.
What are the key properties of 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine?
2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine has a molecular weight of 204.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-2-N-ethylcyclohepta-2,3,5,7-tetraene-1,2-diamine is sourced from PubChem (CID 123655324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).