tert-butyl N-[(3-aminophenyl)methyl]carbamate

C12H18N2O2 — CID 10775412

IUPACtert-butyl N-[(3-aminophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKeyLSOZALWRNWQPLK-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl N-[(3-aminophenyl)methyl]carbamate

tert-butyl N-[(3-aminophenyl)methyl]carbamate (PubChem CID 10775412) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)methyl]carbamate
PubChem CID10775412
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl N-[(3-aminophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKeyLSOZALWRNWQPLK-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]carbamate (CID 10775412) is tert-butyl N-[(3-aminophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]carbamate?
The InChIKey is LSOZALWRNWQPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]carbamate?
tert-butyl N-[(3-aminophenyl)methyl]carbamate has a molecular weight of 222.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)methyl]carbamate is sourced from PubChem (CID 10775412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).