4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile

C16H22N2O — CID 114480615

IUPAC4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1(CO)CCCC1
InChIInChI=1S/C16H22N2O/c1-13-8-14(9-17)4-5-15(13)10-18-11-16(12-19)6-2-3-7-16/h4-5,8,18-19H,2-3,6-7,10-12H2,1H3
InChIKeyDKKQTCORDUAYHI-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.51
Rot. Bonds5

About 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile

4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile (PubChem CID 114480615) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
PubChem CID114480615
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1(CO)CCCC1
InChIInChI=1S/C16H22N2O/c1-13-8-14(9-17)4-5-15(13)10-18-11-16(12-19)6-2-3-7-16/h4-5,8,18-19H,2-3,6-7,10-12H2,1H3
InChIKeyDKKQTCORDUAYHI-UHFFFAOYSA-N
XLogP2.51
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
CID 102664906
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
[1-[[(4-fluoro-2-methylphenyl)methylamino]methyl]cyclohexyl]methanol
CID 112697662
[1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246948
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
[1-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246983
3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
CID 114480166
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile (CID 114480615) is 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCC1(CO)CCCC1.
What is the InChIKey of 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is DKKQTCORDUAYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-8-14(9-17)4-5-15(13)10-18-11-16(12-19)6-2-3-7-16/h4-5,8,18-19H,2-3,6-7,10-12H2,1H3.
What are the key properties of 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile?
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).