5-(aminomethyl)-2,3-dimethoxybenzonitrile

C10H12N2O2 — CID 117282956

IUPAC5-(aminomethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(CN)cc(C#N)c1OC
InChIInChI=1S/C10H12N2O2/c1-13-9-4-7(5-11)3-8(6-12)10(9)14-2/h3-4H,5,11H2,1-2H3
InChIKeyXWALOOYGZDPJHX-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.03
Rot. Bonds3

About 5-(aminomethyl)-2,3-dimethoxybenzonitrile

5-(aminomethyl)-2,3-dimethoxybenzonitrile (PubChem CID 117282956) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-(aminomethyl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2,3-dimethoxybenzonitrile
PubChem CID117282956
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-(aminomethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(CN)cc(C#N)c1OC
InChIInChI=1S/C10H12N2O2/c1-13-9-4-7(5-11)3-8(6-12)10(9)14-2/h3-4H,5,11H2,1-2H3
InChIKeyXWALOOYGZDPJHX-UHFFFAOYSA-N
XLogP1.03
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286
5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
CID 117292799
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 5-(aminomethyl)-2,3-dimethoxybenzonitrile (CID 117282956) is 5-(aminomethyl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 5-(aminomethyl)-2,3-dimethoxybenzonitrile is COc1cc(CN)cc(C#N)c1OC.
What is the InChIKey of 5-(aminomethyl)-2,3-dimethoxybenzonitrile?
The InChIKey is XWALOOYGZDPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-13-9-4-7(5-11)3-8(6-12)10(9)14-2/h3-4H,5,11H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2,3-dimethoxybenzonitrile?
5-(aminomethyl)-2,3-dimethoxybenzonitrile has a molecular weight of 192.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117282956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).