tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate

C14H20ClN3O4 — CID 103388184

IUPACtert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-11-7-10(15)5-6-12(11)18(20)21/h5-7,9,17H,8H2,1-4H3,(H,16,19)
InChIKeyHLECJCHLXWLYQH-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate

tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate (PubChem CID 103388184) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
PubChem CID103388184
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Nametert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-11-7-10(15)5-6-12(11)18(20)21/h5-7,9,17H,8H2,1-4H3,(H,16,19)
InChIKeyHLECJCHLXWLYQH-UHFFFAOYSA-N
XLogP3.57
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.57
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'}

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Related Compounds

tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate (CID 103388184) is tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate?
The InChIKey is HLECJCHLXWLYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-11-7-10(15)5-6-12(11)18(20)21/h5-7,9,17H,8H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate?
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate has a molecular weight of 329.78 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate is sourced from PubChem (CID 103388184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).