4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile

C18H20N2O — CID 106951045

IUPAC4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(CNC(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-13(2)20-12-14-4-7-16(8-5-14)17-10-15(11-19)6-9-18(17)21-3/h4-10,13,20H,12H2,1-3H3
InChIKeyIVYFYUWKNWOHOR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.73
Rot. Bonds5

About 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile

4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile (PubChem CID 106951045) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
PubChem CID106951045
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(CNC(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-13(2)20-12-14-4-7-16(8-5-14)17-10-15(11-19)6-9-18(17)21-3/h4-10,13,20H,12H2,1-3H3
InChIKeyIVYFYUWKNWOHOR-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
CID 106951034
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile
CID 167883574
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
3-[2-[1-(ethylamino)ethyl]phenyl]-4-methoxybenzonitrile
CID 106951069
1-[4-(5-chloro-2-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54911854
1-[4-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54910277
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
CID 172914962

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile (CID 106951045) is 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile is COc1ccc(C#N)cc1-c1ccc(CNC(C)C)cc1.
What is the InChIKey of 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The InChIKey is IVYFYUWKNWOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(2)20-12-14-4-7-16(8-5-14)17-10-15(11-19)6-9-18(17)21-3/h4-10,13,20H,12H2,1-3H3.
What are the key properties of 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 106951045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).