1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine

C20H31N3 — CID 174715815

IUPAC1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine
SMILESCCCc1cccc(/C=C/C2=C(NC)CCCC2(NC)NC)c1
InChIInChI=1S/C20H31N3/c1-5-8-16-9-6-10-17(15-16)12-13-18-19(21-2)11-7-14-20(18,22-3)23-4/h6,9-10,12-13,15,21-23H,5,7-8,11,14H2,1-4H3/b13-12+
InChIKeyTVSKPXWQSJPKGN-OUKQBFOZSA-N
MW313.49 g/mol
LogP3.44
Rot. Bonds7

About 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine

1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine (PubChem CID 174715815) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine.

Molecular Properties

Compound Name1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine
PubChem CID174715815
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine
SMILESCCCc1cccc(/C=C/C2=C(NC)CCCC2(NC)NC)c1
InChIInChI=1S/C20H31N3/c1-5-8-16-9-6-10-17(15-16)12-13-18-19(21-2)11-7-14-20(18,22-3)23-4/h6,9-10,12-13,15,21-23H,5,7-8,11,14H2,1-4H3/b13-12+
InChIKeyTVSKPXWQSJPKGN-OUKQBFOZSA-N
XLogP3.44
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine?
The IUPAC name of 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine (CID 174715815) is 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine.
What is the SMILES notation for 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine?
The canonical SMILES for 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine is CCCc1cccc(/C=C/C2=C(NC)CCCC2(NC)NC)c1.
What is the InChIKey of 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine?
The InChIKey is TVSKPXWQSJPKGN-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H31N3/c1-5-8-16-9-6-10-17(15-16)12-13-18-19(21-2)11-7-14-20(18,22-3)23-4/h6,9-10,12-13,15,21-23H,5,7-8,11,14H2,1-4H3/b13-12+.
What are the key properties of 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine?
1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine has a molecular weight of 313.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine is sourced from PubChem (CID 174715815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).