2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile

C25H43N3 — CID 143873608

IUPAC2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(C(C#N)C#N)CCC1
InChIInChI=1S/C25H43N3/c1-5-9-12-21(7-3)19-28(20-22(8-4)13-10-6-2)25-15-11-14-23(16-25)24(17-26)18-27/h16,21-24H,5-15,19-20H2,1-4H3
InChIKeyDUCPEKXDRLHHPZ-UHFFFAOYSA-N
MW385.64 g/mol
LogP7.07
Rot. Bonds14

About 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile

2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile (PubChem CID 143873608) has the molecular formula C25H43N3 and a molecular weight of 385.64 g/mol. Its IUPAC name is 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile
PubChem CID143873608
Molecular FormulaC25H43N3
Molecular Weight385.64 g/mol
Exact Mass385.35
IUPAC Name2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(C(C#N)C#N)CCC1
InChIInChI=1S/C25H43N3/c1-5-9-12-21(7-3)19-28(20-22(8-4)13-10-6-2)25-15-11-14-23(16-25)24(17-26)18-27/h16,21-24H,5-15,19-20H2,1-4H3
InChIKeyDUCPEKXDRLHHPZ-UHFFFAOYSA-N
XLogP7.07
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-one
CID 68505520
[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]methanediamine
CID 70368364
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
3-N-ethyl-3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 63532934
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
N-(3-bromopropyl)-N-(2-ethylhexyl)cyclobutanamine
CID 102860192
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
tetrakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum(4+)
CID 14251989
2-(bromomethyl)-4-ethyloctanenitrile
CID 55162459
hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
CID 18173000

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile?
The IUPAC name of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile (CID 143873608) is 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile.
What is the SMILES notation for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile?
The canonical SMILES for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile is CCCCC(CC)CN(CC(CC)CCCC)C1=CC(C(C#N)C#N)CCC1.
What is the InChIKey of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile?
The InChIKey is DUCPEKXDRLHHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3/c1-5-9-12-21(7-3)19-28(20-22(8-4)13-10-6-2)25-15-11-14-23(16-25)24(17-26)18-27/h16,21-24H,5-15,19-20H2,1-4H3.
What are the key properties of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile?
2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile has a molecular weight of 385.64 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-yl]propanedinitrile is sourced from PubChem (CID 143873608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).