4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile

C18H20N2O — CID 104930100

IUPAC4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
SMILESCOc1ccc([C@@H](C)NCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C18H20N2O/c1-13-10-15(11-19)4-5-17(13)12-20-14(2)16-6-8-18(21-3)9-7-16/h4-10,14,20H,12H2,1-3H3/t14-/m1/s1
InChIKeyXIZFVAJTOHQHLV-CQSZACIVSA-N
MW280.37 g/mol
LogP3.73
Rot. Bonds5

About 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile

4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile (PubChem CID 104930100) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
PubChem CID104930100
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
SMILESCOc1ccc([C@@H](C)NCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C18H20N2O/c1-13-10-15(11-19)4-5-17(13)12-20-14(2)16-6-8-18(21-3)9-7-16/h4-10,14,20H,12H2,1-3H3/t14-/m1/s1
InChIKeyXIZFVAJTOHQHLV-CQSZACIVSA-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-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865078
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
4-[1-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
CID 43191524
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371074
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile (CID 104930100) is 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile is COc1ccc([C@@H](C)NCc2ccc(C#N)cc2C)cc1.
What is the InChIKey of 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile?
The InChIKey is XIZFVAJTOHQHLV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-10-15(11-19)4-5-17(13)12-20-14(2)16-6-8-18(21-3)9-7-16/h4-10,14,20H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile?
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile 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-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 104930100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).