3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile

C18H18N2 — CID 114480146

IUPAC3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1CC1c1ccccc1
InChIInChI=1S/C18H18N2/c1-13-9-14(11-19)7-8-16(13)12-20-18-10-17(18)15-5-3-2-4-6-15/h2-9,17-18,20H,10,12H2,1H3
InChIKeyLMPGVWNMRNOOCV-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.51
Rot. Bonds4

About 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile

3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile (PubChem CID 114480146) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
PubChem CID114480146
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1CC1c1ccccc1
InChIInChI=1S/C18H18N2/c1-13-9-14(11-19)7-8-16(13)12-20-18-10-17(18)15-5-3-2-4-6-15/h2-9,17-18,20H,10,12H2,1H3
InChIKeyLMPGVWNMRNOOCV-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
CID 114480582
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
CID 114480408
N-benzyl-4-[2-[(2-chloro-5-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 118305141
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 66629953
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 82796868
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
2-phenyl-N-(3-phenylprop-2-ynyl)cyclopropan-1-amine
CID 62340040
2,6-dichloro-4-[[(2-phenylcyclopropyl)amino]methyl]aniline
CID 82840790
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile (CID 114480146) is 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CNC1CC1c1ccccc1.
What is the InChIKey of 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile?
The InChIKey is LMPGVWNMRNOOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-13-9-14(11-19)7-8-16(13)12-20-18-10-17(18)15-5-3-2-4-6-15/h2-9,17-18,20H,10,12H2,1H3.
What are the key properties of 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile?
3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 114480146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).