3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile

C15H20N2 — CID 114107870

IUPAC3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCC1(C)CCC1
InChIInChI=1S/C15H20N2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2)6-3-7-15/h4-5,8,17H,3,6-7,10-11H2,1-2H3
InChIKeyYXRWAXRHEVMLEE-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile

3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile (PubChem CID 114107870) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
PubChem CID114107870
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCC1(C)CCC1
InChIInChI=1S/C15H20N2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2)6-3-7-15/h4-5,8,17H,3,6-7,10-11H2,1-2H3
InChIKeyYXRWAXRHEVMLEE-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
CID 114480166
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
5-[[(1-methylcyclobutyl)methylamino]methyl]thiophene-3-carbonitrile
CID 103735904
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile (CID 114107870) is 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile is Cc1cc(C#N)ccc1CNCC1(C)CCC1.
What is the InChIKey of 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile?
The InChIKey is YXRWAXRHEVMLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2)6-3-7-15/h4-5,8,17H,3,6-7,10-11H2,1-2H3.
What are the key properties of 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile?
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 114107870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).