2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile

C16H22N2O — CID 107931306

IUPAC2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCC2(O)CCCCCC2)c(C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-6-7-15(14(10-13)11-17)18-12-16(19)8-4-2-3-5-9-16/h6-7,10,18-19H,2-5,8-9,12H2,1H3
InChIKeyVWTRDLCJEYRSRP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.36
Rot. Bonds3

About 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile

2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile (PubChem CID 107931306) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
PubChem CID107931306
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCC2(O)CCCCCC2)c(C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-6-7-15(14(10-13)11-17)18-12-16(19)8-4-2-3-5-9-16/h6-7,10,18-19H,2-5,8-9,12H2,1H3
InChIKeyVWTRDLCJEYRSRP-UHFFFAOYSA-N
XLogP3.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
CID 107931305
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylbenzonitrile
CID 83110072
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile (CID 107931306) is 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile is Cc1ccc(NCC2(O)CCCCCC2)c(C#N)c1.
What is the InChIKey of 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile?
The InChIKey is VWTRDLCJEYRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-6-7-15(14(10-13)11-17)18-12-16(19)8-4-2-3-5-9-16/h6-7,10,18-19H,2-5,8-9,12H2,1H3.
What are the key properties of 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile?
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107931306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).