3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile

C15H20N2O — CID 62103743

IUPAC3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCCCC1O
InChIInChI=1S/C15H20N2O/c1-11-7-8-12(10-16)9-14(11)17-13-5-3-2-4-6-15(13)18/h7-9,13,15,17-18H,2-6H2,1H3
InChIKeyWKWVNTRWZREBKH-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.97
Rot. Bonds2

About 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile

3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile (PubChem CID 62103743) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile
PubChem CID62103743
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCCCC1O
InChIInChI=1S/C15H20N2O/c1-11-7-8-12(10-16)9-14(11)17-13-5-3-2-4-6-15(13)18/h7-9,13,15,17-18H,2-6H2,1H3
InChIKeyWKWVNTRWZREBKH-UHFFFAOYSA-N
XLogP2.97
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile (CID 62103743) is 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC1CCCCCC1O.
What is the InChIKey of 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile?
The InChIKey is WKWVNTRWZREBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-7-8-12(10-16)9-14(11)17-13-5-3-2-4-6-15(13)18/h7-9,13,15,17-18H,2-6H2,1H3.
What are the key properties of 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile?
3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 62103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).