methyl 4-(aminomethyl)benzoate;molecular hydrogen

C9H13NO2 — CID 143345470

IUPACmethyl 4-(aminomethyl)benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(CN)cc1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
InChIKeyALACJQWXMGWHJD-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.18
Rot. Bonds2

About methyl 4-(aminomethyl)benzoate;molecular hydrogen

methyl 4-(aminomethyl)benzoate;molecular hydrogen (PubChem CID 143345470) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 4-(aminomethyl)benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)benzoate;molecular hydrogen
PubChem CID143345470
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 4-(aminomethyl)benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(CN)cc1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
InChIKeyALACJQWXMGWHJD-UHFFFAOYSA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
CID 159987936
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[[[4-(aminomethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoate
CID 142934608

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)benzoate;molecular hydrogen?
The IUPAC name of methyl 4-(aminomethyl)benzoate;molecular hydrogen (CID 143345470) is methyl 4-(aminomethyl)benzoate;molecular hydrogen.
What is the SMILES notation for methyl 4-(aminomethyl)benzoate;molecular hydrogen?
The canonical SMILES for methyl 4-(aminomethyl)benzoate;molecular hydrogen is COC(=O)c1ccc(CN)cc1.[H][H].
What is the InChIKey of methyl 4-(aminomethyl)benzoate;molecular hydrogen?
The InChIKey is ALACJQWXMGWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)benzoate;molecular hydrogen?
methyl 4-(aminomethyl)benzoate;molecular hydrogen has a molecular weight of 167.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)benzoate;molecular hydrogen is sourced from PubChem (CID 143345470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).