tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate

C12H18N2O3 — CID 101478872

IUPACtert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(CO)cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14(13)10-6-4-9(8-15)5-7-10/h4-7,15H,8,13H2,1-3H3
InChIKeyMABZVTVAPLVGTO-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate

tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate (PubChem CID 101478872) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
PubChem CID101478872
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1ccc(CO)cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14(13)10-6-4-9(8-15)5-7-10/h4-7,15H,8,13H2,1-3H3
InChIKeyMABZVTVAPLVGTO-UHFFFAOYSA-N
XLogP1.79
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-(cyclopropylmethyl)-N-[4-(hydroxymethyl)phenyl]carbamate
CID 153425981
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
CID 174627624
tert-butyl N-amino-N-[4-(morpholin-2-ylmethyl)phenyl]carbamate
CID 175189044
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
tert-butyl N-(2-aminoethyl)-N-[4-(hydroxymethyl)benzoyl]carbamate
CID 67919243
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
CID 68776987
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate (CID 101478872) is tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)N(N)c1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate?
The InChIKey is MABZVTVAPLVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14(13)10-6-4-9(8-15)5-7-10/h4-7,15H,8,13H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate?
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 101478872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).