3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile

C16H16N2O2 — CID 106951075

IUPAC3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2OC)cc1CN
InChIInChI=1S/C16H16N2O2/c1-19-15-6-4-12(8-13(15)10-18)14-7-11(9-17)3-5-16(14)20-2/h3-8H,10,18H2,1-2H3
InChIKeyMHOFHGCUJRDPDX-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.70
Rot. Bonds4

About 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile

3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile (PubChem CID 106951075) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
PubChem CID106951075
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2OC)cc1CN
InChIInChI=1S/C16H16N2O2/c1-19-15-6-4-12(8-13(15)10-18)14-7-11(9-17)3-5-16(14)20-2/h3-8H,10,18H2,1-2H3
InChIKeyMHOFHGCUJRDPDX-UHFFFAOYSA-N
XLogP2.70
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
[5-(2-chloro-4,5-dimethylphenyl)-2-methoxyphenyl]methanamine
CID 115484396
4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 106951045
[5-(2-fluorophenyl)-2-methoxyphenyl]methanamine;hydrochloride
CID 171037272
4-methoxy-3-[4-[(methylsulfonimidoyl)methyl]phenyl]benzonitrile
CID 167883574
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
[5-(3-fluorophenyl)-2-methoxyphenyl]methanamine
CID 54911914
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile (CID 106951075) is 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile is COc1ccc(-c2cc(C#N)ccc2OC)cc1CN.
What is the InChIKey of 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile?
The InChIKey is MHOFHGCUJRDPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-15-6-4-12(8-13(15)10-18)14-7-11(9-17)3-5-16(14)20-2/h3-8H,10,18H2,1-2H3.
What are the key properties of 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile?
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 106951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).