2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile

C16H19N3 — CID 62743000

IUPAC2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile
SMILESN#CCc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C16H19N3/c17-11-10-13-6-8-15(9-7-13)19-16-5-3-1-2-4-14(16)12-18/h6-9,14,16,19H,1-5,10H2
InChIKeyIAKOAHABGACFDC-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.64
Rot. Bonds3

About 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile

2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile (PubChem CID 62743000) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile
PubChem CID62743000
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile
SMILESN#CCc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C16H19N3/c17-11-10-13-6-8-15(9-7-13)19-16-5-3-1-2-4-14(16)12-18/h6-9,14,16,19H,1-5,10H2
InChIKeyIAKOAHABGACFDC-UHFFFAOYSA-N
XLogP3.64
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile (CID 62743000) is 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile is N#CCc1ccc(NC2CCCCCC2C#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile?
The InChIKey is IAKOAHABGACFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c17-11-10-13-6-8-15(9-7-13)19-16-5-3-1-2-4-14(16)12-18/h6-9,14,16,19H,1-5,10H2.
What are the key properties of 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile?
2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).