tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate

C12H17N3O4 — CID 175668347

IUPACtert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-9-5-4-8(7-13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyKPHWGUHLCYNZDA-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate

tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate (PubChem CID 175668347) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
PubChem CID175668347
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Nametert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-9-5-4-8(7-13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyKPHWGUHLCYNZDA-UHFFFAOYSA-N
XLogP2.40
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]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

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate (CID 175668347) is tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate?
The InChIKey is KPHWGUHLCYNZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-9-5-4-8(7-13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate?
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate has a molecular weight of 267.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 175668347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).