tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate

C14H22N2O2 — CID 43248619

IUPACtert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(CN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-6-11(8-12)9-15/h5-8H,9-10,15H2,1-4H3
InChIKeyNSWMUHXPUGRFPE-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 43248619) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID43248619
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(CN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-6-11(8-12)9-15/h5-8H,9-10,15H2,1-4H3
InChIKeyNSWMUHXPUGRFPE-UHFFFAOYSA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate (CID 43248619) is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(CN)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is NSWMUHXPUGRFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-6-11(8-12)9-15/h5-8H,9-10,15H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 250.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 43248619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).