tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride

C13H21ClN2O2 — CID 2756042

IUPACtert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(CN)c1.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;/h4-7H,8-9,14H2,1-3H3,(H,15,16);1H
InChIKeyTZIKVHPLJHVGCM-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride (PubChem CID 2756042) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride
PubChem CID2756042
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(CN)c1.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;/h4-7H,8-9,14H2,1-3H3,(H,15,16);1H
InChIKeyTZIKVHPLJHVGCM-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride (CID 2756042) is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCc1cccc(CN)c1.Cl.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride?
The InChIKey is TZIKVHPLJHVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;/h4-7H,8-9,14H2,1-3H3,(H,15,16);1H.
What are the key properties of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride?
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 2756042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).