2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile

C18H20N2O — CID 65217468

IUPAC2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccccc2C#N)c(C(C)C)cc1N
InChIInChI=1S/C18H20N2O/c1-12(2)16-9-17(20)13(3)8-18(16)21-11-15-7-5-4-6-14(15)10-19/h4-9,12H,11,20H2,1-3H3
InChIKeyCCYDTVRMXLFPRQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.15
Rot. Bonds4

About 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile

2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 65217468) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID65217468
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccccc2C#N)c(C(C)C)cc1N
InChIInChI=1S/C18H20N2O/c1-12(2)16-9-17(20)13(3)8-18(16)21-11-15-7-5-4-6-14(15)10-19/h4-9,12H,11,20H2,1-3H3
InChIKeyCCYDTVRMXLFPRQ-UHFFFAOYSA-N
XLogP4.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methyl-5-propan-2-ylaniline
CID 65217353
2-methyl-4-(2-phenylethoxy)-5-propan-2-ylaniline
CID 65216960
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
CID 79589430
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile (CID 65217468) is 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile is Cc1cc(OCc2ccccc2C#N)c(C(C)C)cc1N.
What is the InChIKey of 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is CCYDTVRMXLFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12(2)16-9-17(20)13(3)8-18(16)21-11-15-7-5-4-6-14(15)10-19/h4-9,12H,11,20H2,1-3H3.
What are the key properties of 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile?
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 65217468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).