3-(N-methylanilino)hex-5-ynenitrile

C13H14N2 — CID 87071951

IUPAC3-(N-methylanilino)hex-5-ynenitrile
SMILESC#CCC(CC#N)N(C)c1ccccc1
InChIInChI=1S/C13H14N2/c1-3-7-12(10-11-14)15(2)13-8-5-4-6-9-13/h1,4-6,8-9,12H,7,10H2,2H3
InChIKeyDFRXCWKMJHHZTQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.43
Rot. Bonds4

About 3-(N-methylanilino)hex-5-ynenitrile

3-(N-methylanilino)hex-5-ynenitrile (PubChem CID 87071951) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(N-methylanilino)hex-5-ynenitrile.

Molecular Properties

Compound Name3-(N-methylanilino)hex-5-ynenitrile
PubChem CID87071951
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-(N-methylanilino)hex-5-ynenitrile
SMILESC#CCC(CC#N)N(C)c1ccccc1
InChIInChI=1S/C13H14N2/c1-3-7-12(10-11-14)15(2)13-8-5-4-6-9-13/h1,4-6,8-9,12H,7,10H2,2H3
InChIKeyDFRXCWKMJHHZTQ-UHFFFAOYSA-N
XLogP2.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)hex-5-ynenitrile?
The IUPAC name of 3-(N-methylanilino)hex-5-ynenitrile (CID 87071951) is 3-(N-methylanilino)hex-5-ynenitrile.
What is the SMILES notation for 3-(N-methylanilino)hex-5-ynenitrile?
The canonical SMILES for 3-(N-methylanilino)hex-5-ynenitrile is C#CCC(CC#N)N(C)c1ccccc1.
What is the InChIKey of 3-(N-methylanilino)hex-5-ynenitrile?
The InChIKey is DFRXCWKMJHHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-7-12(10-11-14)15(2)13-8-5-4-6-9-13/h1,4-6,8-9,12H,7,10H2,2H3.
What are the key properties of 3-(N-methylanilino)hex-5-ynenitrile?
3-(N-methylanilino)hex-5-ynenitrile has a molecular weight of 198.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)hex-5-ynenitrile is sourced from PubChem (CID 87071951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).