4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile

C15H20N2O — CID 114949288

IUPAC4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
SMILESCc1cc(N(C)CC2(O)CCCC2)ccc1C#N
InChIInChI=1S/C15H20N2O/c1-12-9-14(6-5-13(12)10-16)17(2)11-15(18)7-3-4-8-15/h5-6,9,18H,3-4,7-8,11H2,1-2H3
InChIKeyHTNASEUNUCJXEM-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.61
Rot. Bonds3

About 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile

4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile (PubChem CID 114949288) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
PubChem CID114949288
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
SMILESCc1cc(N(C)CC2(O)CCCC2)ccc1C#N
InChIInChI=1S/C15H20N2O/c1-12-9-14(6-5-13(12)10-16)17(2)11-15(18)7-3-4-8-15/h5-6,9,18H,3-4,7-8,11H2,1-2H3
InChIKeyHTNASEUNUCJXEM-UHFFFAOYSA-N
XLogP2.61
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzonitrile
CID 115868668
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
1-[4-[(1-hydroxycyclopentyl)methyl-methylamino]phenyl]propan-1-one
CID 114065864
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzonitrile
CID 81281986
1-[[3-chloro-4-(1-hydroxyethyl)-N-methylanilino]methyl]cyclopentan-1-ol
CID 114950286

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile (CID 114949288) is 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile is Cc1cc(N(C)CC2(O)CCCC2)ccc1C#N.
What is the InChIKey of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile?
The InChIKey is HTNASEUNUCJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-9-14(6-5-13(12)10-16)17(2)11-15(18)7-3-4-8-15/h5-6,9,18H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile?
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile is sourced from PubChem (CID 114949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).