tert-butyl 2-(aminomethyl)benzoate;hydrochloride

C12H18ClNO2 — CID 69211493

IUPACtert-butyl 2-(aminomethyl)benzoate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccccc1CN.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13;/h4-7H,8,13H2,1-3H3;1H
InChIKeyBTAMGZZVBVUADC-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 2-(aminomethyl)benzoate;hydrochloride

tert-butyl 2-(aminomethyl)benzoate;hydrochloride (PubChem CID 69211493) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)benzoate;hydrochloride
PubChem CID69211493
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Nametert-butyl 2-(aminomethyl)benzoate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccccc1CN.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13;/h4-7H,8,13H2,1-3H3;1H
InChIKeyBTAMGZZVBVUADC-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Ethyl 4-(aminomethyl)benzoate
CID 436161
2-(Aminomethyl)benzoic acid hydrochloride
CID 45263715
Methyl 3-(aminomethyl)benzoate
CID 2794826
Methyl-2-[(methylamino)carbonyl]benzoate
CID 20704953
2-Aminomethylbenzoic acid
CID 277942
Methyl 3-(aminomethyl)benzoate Hydrochloride
CID 2794825
4-Aminomethyl-benzoic acid ethyl ester hydrochloride
CID 16236386
tert-Butyl 3-aminomethylbenzoate
CID 19851353
Benzoic acid, 4-(aminomethyl)-, propyl ester
CID 43248030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)benzoate;hydrochloride?
The IUPAC name of tert-butyl 2-(aminomethyl)benzoate;hydrochloride (CID 69211493) is tert-butyl 2-(aminomethyl)benzoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-(aminomethyl)benzoate;hydrochloride?
The canonical SMILES for tert-butyl 2-(aminomethyl)benzoate;hydrochloride is CC(C)(C)OC(=O)c1ccccc1CN.Cl.
What is the InChIKey of tert-butyl 2-(aminomethyl)benzoate;hydrochloride?
The InChIKey is BTAMGZZVBVUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13;/h4-7H,8,13H2,1-3H3;1H.
What are the key properties of tert-butyl 2-(aminomethyl)benzoate;hydrochloride?
tert-butyl 2-(aminomethyl)benzoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)benzoate;hydrochloride is sourced from PubChem (CID 69211493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).