2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile

C16H22N2 — CID 64756564

IUPAC2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CC(C)CCC2C)c1
InChIInChI=1S/C16H22N2/c1-12-5-4-6-15(9-12)18-16(11-17)10-13(2)7-8-14(16)3/h4-6,9,13-14,18H,7-8,10H2,1-3H3
InChIKeyZMGHDPNXXCPQHI-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.13
Rot. Bonds2

About 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile

2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile (PubChem CID 64756564) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
PubChem CID64756564
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CC(C)CCC2C)c1
InChIInChI=1S/C16H22N2/c1-12-5-4-6-15(9-12)18-16(11-17)10-13(2)7-8-14(16)3/h4-6,9,13-14,18H,7-8,10H2,1-3H3
InChIKeyZMGHDPNXXCPQHI-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile (CID 64756564) is 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile is Cc1cccc(NC2(C#N)CC(C)CCC2C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The InChIKey is ZMGHDPNXXCPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12-5-4-6-15(9-12)18-16(11-17)10-13(2)7-8-14(16)3/h4-6,9,13-14,18H,7-8,10H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64756564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).