tert-butyl N-[1-(2-nitroanilino)propyl]carbamate

C14H21N3O4 — CID 175097352

IUPACtert-butyl N-[1-(2-nitroanilino)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-12(16-13(18)21-14(2,3)4)15-10-8-6-7-9-11(10)17(19)20/h6-9,12,15H,5H2,1-4H3,(H,16,18)
InChIKeyUGKJJMOCONLUSW-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl N-[1-(2-nitroanilino)propyl]carbamate

tert-butyl N-[1-(2-nitroanilino)propyl]carbamate (PubChem CID 175097352) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[1-(2-nitroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-nitroanilino)propyl]carbamate
PubChem CID175097352
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[1-(2-nitroanilino)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-12(16-13(18)21-14(2,3)4)15-10-8-6-7-9-11(10)17(19)20/h6-9,12,15H,5H2,1-4H3,(H,16,18)
InChIKeyUGKJJMOCONLUSW-UHFFFAOYSA-N
XLogP3.27
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(2-nitroanilino)propyl]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-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
CID 157356739
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-nitroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-nitroanilino)propyl]carbamate (CID 175097352) is tert-butyl N-[1-(2-nitroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-nitroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-nitroanilino)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(2-nitroanilino)propyl]carbamate?
The InChIKey is UGKJJMOCONLUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-12(16-13(18)21-14(2,3)4)15-10-8-6-7-9-11(10)17(19)20/h6-9,12,15H,5H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(2-nitroanilino)propyl]carbamate?
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-nitroanilino)propyl]carbamate is sourced from PubChem (CID 175097352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).