cyanomethyl 4-(aminomethyl)benzoate

C10H10N2O2 — CID 155382796

IUPACcyanomethyl 4-(aminomethyl)benzoate
SMILESN#CCOC(=O)c1ccc(CN)cc1
InChIInChI=1S/C10H10N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6-7,12H2
InChIKeyXFFHJKQUBXWQFL-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.83
Rot. Bonds3

About cyanomethyl 4-(aminomethyl)benzoate

cyanomethyl 4-(aminomethyl)benzoate (PubChem CID 155382796) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is cyanomethyl 4-(aminomethyl)benzoate.

Molecular Properties

Compound Namecyanomethyl 4-(aminomethyl)benzoate
PubChem CID155382796
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namecyanomethyl 4-(aminomethyl)benzoate
SMILESN#CCOC(=O)c1ccc(CN)cc1
InChIInChI=1S/C10H10N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6-7,12H2
InChIKeyXFFHJKQUBXWQFL-UHFFFAOYSA-N
XLogP0.83
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 4-cyanobenzoate
CID 147259846
cyanomethyl 4-acetamidobenzoate
CID 2397740
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
4-(aminomethyl)-N-cyanobenzamide
CID 79195247
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
4-(aminomethyl)benzenecarbothioic S-acid
CID 86120927
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
cyanomethyl naphthalene-1-carboxylate
CID 2477503
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-(aminomethyl)benzoate?
The IUPAC name of cyanomethyl 4-(aminomethyl)benzoate (CID 155382796) is cyanomethyl 4-(aminomethyl)benzoate.
What is the SMILES notation for cyanomethyl 4-(aminomethyl)benzoate?
The canonical SMILES for cyanomethyl 4-(aminomethyl)benzoate is N#CCOC(=O)c1ccc(CN)cc1.
What is the InChIKey of cyanomethyl 4-(aminomethyl)benzoate?
The InChIKey is XFFHJKQUBXWQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,6-7,12H2.
What are the key properties of cyanomethyl 4-(aminomethyl)benzoate?
cyanomethyl 4-(aminomethyl)benzoate has a molecular weight of 190.20 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-(aminomethyl)benzoate is sourced from PubChem (CID 155382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).