methyl 3-(aminomethyl)benzoate;molecular hydrogen

C9H13NO2 — CID 144769732

IUPACmethyl 3-(aminomethyl)benzoate;molecular hydrogen
SMILESCOC(=O)c1cccc(CN)c1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyHVXZLLFYMRLNFF-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.18
Rot. Bonds2

About methyl 3-(aminomethyl)benzoate;molecular hydrogen

methyl 3-(aminomethyl)benzoate;molecular hydrogen (PubChem CID 144769732) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 3-(aminomethyl)benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)benzoate;molecular hydrogen
PubChem CID144769732
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 3-(aminomethyl)benzoate;molecular hydrogen
SMILESCOC(=O)c1cccc(CN)c1.[H][H]
InChIInChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyHVXZLLFYMRLNFF-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

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CID 117027328
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
ethyl 3-(aminomethyl)benzoate
CID 15079215
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-propylbenzoate
CID 12861009
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(acetamidomethyl)benzoate
CID 20717921
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)benzoate;molecular hydrogen?
The IUPAC name of methyl 3-(aminomethyl)benzoate;molecular hydrogen (CID 144769732) is methyl 3-(aminomethyl)benzoate;molecular hydrogen.
What is the SMILES notation for methyl 3-(aminomethyl)benzoate;molecular hydrogen?
The canonical SMILES for methyl 3-(aminomethyl)benzoate;molecular hydrogen is COC(=O)c1cccc(CN)c1.[H][H].
What is the InChIKey of methyl 3-(aminomethyl)benzoate;molecular hydrogen?
The InChIKey is HVXZLLFYMRLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.H2/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H.
What are the key properties of methyl 3-(aminomethyl)benzoate;molecular hydrogen?
methyl 3-(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 3-(aminomethyl)benzoate;molecular hydrogen is sourced from PubChem (CID 144769732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).