2-(2-methylanilino)cycloheptane-1-carbonitrile

C15H20N2 — CID 62743701

IUPAC2-(2-methylanilino)cycloheptane-1-carbonitrile
SMILESCc1ccccc1NC1CCCCCC1C#N
InChIInChI=1S/C15H20N2/c1-12-7-5-6-9-14(12)17-15-10-4-2-3-8-13(15)11-16/h5-7,9,13,15,17H,2-4,8,10H2,1H3
InChIKeySHYUWPLSNGTCFA-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.88
Rot. Bonds2

About 2-(2-methylanilino)cycloheptane-1-carbonitrile

2-(2-methylanilino)cycloheptane-1-carbonitrile (PubChem CID 62743701) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(2-methylanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylanilino)cycloheptane-1-carbonitrile
PubChem CID62743701
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-(2-methylanilino)cycloheptane-1-carbonitrile
SMILESCc1ccccc1NC1CCCCCC1C#N
InChIInChI=1S/C15H20N2/c1-12-7-5-6-9-14(12)17-15-10-4-2-3-8-13(15)11-16/h5-7,9,13,15,17H,2-4,8,10H2,1H3
InChIKeySHYUWPLSNGTCFA-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylanilino)cycloheptane-1-carbonitrile (CID 62743701) is 2-(2-methylanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylanilino)cycloheptane-1-carbonitrile is Cc1ccccc1NC1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylanilino)cycloheptane-1-carbonitrile?
The InChIKey is SHYUWPLSNGTCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12-7-5-6-9-14(12)17-15-10-4-2-3-8-13(15)11-16/h5-7,9,13,15,17H,2-4,8,10H2,1H3.
What are the key properties of 2-(2-methylanilino)cycloheptane-1-carbonitrile?
2-(2-methylanilino)cycloheptane-1-carbonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).