4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile

C15H21N3 — CID 81278602

IUPAC4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile
SMILESCc1cc(NC2CCCCC2CN)ccc1C#N
InChIInChI=1S/C15H21N3/c1-11-8-14(7-6-12(11)9-16)18-15-5-3-2-4-13(15)10-17/h6-8,13,15,18H,2-5,10,17H2,1H3
InChIKeyDVUACFHGFBNUTI-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.80
Rot. Bonds3

About 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile

4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile (PubChem CID 81278602) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile
PubChem CID81278602
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile
SMILESCc1cc(NC2CCCCC2CN)ccc1C#N
InChIInChI=1S/C15H21N3/c1-11-8-14(7-6-12(11)9-16)18-15-5-3-2-4-13(15)10-17/h6-8,13,15,18H,2-5,10,17H2,1H3
InChIKeyDVUACFHGFBNUTI-UHFFFAOYSA-N
XLogP2.80
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile (CID 81278602) is 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile is Cc1cc(NC2CCCCC2CN)ccc1C#N.
What is the InChIKey of 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile?
The InChIKey is DVUACFHGFBNUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-8-14(7-6-12(11)9-16)18-15-5-3-2-4-13(15)10-17/h6-8,13,15,18H,2-5,10,17H2,1H3.
What are the key properties of 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile?
4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 81278602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).