tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate

C13H20N2O2 — CID 22170260

IUPACtert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate
SMILESCc1c(N)cccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-9-10(6-5-7-11(9)14)8-15-12(16)17-13(2,3)4/h5-7H,8,14H2,1-4H3,(H,15,16)
InChIKeyRNACIMILHGHUIR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate

tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate (PubChem CID 22170260) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate
PubChem CID22170260
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate
SMILESCc1c(N)cccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-9-10(6-5-7-11(9)14)8-15-12(16)17-13(2,3)4/h5-7H,8,14H2,1-4H3,(H,15,16)
InChIKeyRNACIMILHGHUIR-UHFFFAOYSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
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-amino-2-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate (CID 22170260) is tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate is Cc1c(N)cccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate?
The InChIKey is RNACIMILHGHUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-10(6-5-7-11(9)14)8-15-12(16)17-13(2,3)4/h5-7H,8,14H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate?
tert-butyl N-[(3-amino-2-methylphenyl)methyl]carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.60, 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-amino-2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 22170260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).