methyl 3-[3-(aminomethyl)anilino]benzoate

C15H16N2O2 — CID 117027328

IUPACmethyl 3-[3-(aminomethyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(CN)c2)c1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)12-5-3-7-14(9-12)17-13-6-2-4-11(8-13)10-16/h2-9,17H,10,16H2,1H3
InChIKeyBBXYHQTYIOZKBA-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[3-(aminomethyl)anilino]benzoate

methyl 3-[3-(aminomethyl)anilino]benzoate (PubChem CID 117027328) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 3-[3-(aminomethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(aminomethyl)anilino]benzoate
PubChem CID117027328
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[3-(aminomethyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(CN)c2)c1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)12-5-3-7-14(9-12)17-13-6-2-4-11(8-13)10-16/h2-9,17H,10,16H2,1H3
InChIKeyBBXYHQTYIOZKBA-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-(aminomethyl)-N-[3-(aminomethyl)phenyl]aniline
CID 174680323
ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248
methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476603
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate
CID 157018002
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
methyl 3-(carbamoylamino)benzoate
CID 2822841
ethyl 3-(aminomethyl)benzoate
CID 15079215

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(aminomethyl)anilino]benzoate?
The IUPAC name of methyl 3-[3-(aminomethyl)anilino]benzoate (CID 117027328) is methyl 3-[3-(aminomethyl)anilino]benzoate.
What is the SMILES notation for methyl 3-[3-(aminomethyl)anilino]benzoate?
The canonical SMILES for methyl 3-[3-(aminomethyl)anilino]benzoate is COC(=O)c1cccc(Nc2cccc(CN)c2)c1.
What is the InChIKey of methyl 3-[3-(aminomethyl)anilino]benzoate?
The InChIKey is BBXYHQTYIOZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15(18)12-5-3-7-14(9-12)17-13-6-2-4-11(8-13)10-16/h2-9,17H,10,16H2,1H3.
What are the key properties of methyl 3-[3-(aminomethyl)anilino]benzoate?
methyl 3-[3-(aminomethyl)anilino]benzoate has a molecular weight of 256.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(aminomethyl)anilino]benzoate is sourced from PubChem (CID 117027328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).