3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile

C18H20N2 — CID 107106759

IUPAC3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N2/c1-13(2)16-9-7-15(8-10-16)12-20-18-14(3)5-4-6-17(18)11-19/h4-10,13,20H,12H2,1-3H3
InChIKeyKHONUTDPNFQBHI-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.60
Rot. Bonds4

About 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile

3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile (PubChem CID 107106759) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
PubChem CID107106759
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N2/c1-13(2)16-9-7-15(8-10-16)12-20-18-14(3)5-4-6-17(18)11-19/h4-10,13,20H,12H2,1-3H3
InChIKeyKHONUTDPNFQBHI-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
3-chloro-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 133474656
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 107111101
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
CID 107107231
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile (CID 107106759) is 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile is Cc1cccc(C#N)c1NCc1ccc(C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The InChIKey is KHONUTDPNFQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13(2)16-9-7-15(8-10-16)12-20-18-14(3)5-4-6-17(18)11-19/h4-10,13,20H,12H2,1-3H3.
What are the key properties of 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107106759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).