tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate

C15H23N3O4 — CID 15451622

IUPACtert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
SMILESCc1cc(NCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H23N3O4/c1-10-8-12(13(18(20)21)9-11(10)2)16-6-7-17-14(19)22-15(3,4)5/h8-9,16H,6-7H2,1-5H3,(H,17,19)
InChIKeyRONCNAYONBDDSL-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate (PubChem CID 15451622) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
PubChem CID15451622
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
SMILESCc1cc(NCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H23N3O4/c1-10-8-12(13(18(20)21)9-11(10)2)16-6-7-17-14(19)22-15(3,4)5/h8-9,16H,6-7H2,1-5H3,(H,17,19)
InChIKeyRONCNAYONBDDSL-UHFFFAOYSA-N
XLogP3.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate (CID 15451622) is tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate is Cc1cc(NCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate?
The InChIKey is RONCNAYONBDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-10-8-12(13(18(20)21)9-11(10)2)16-6-7-17-14(19)22-15(3,4)5/h8-9,16H,6-7H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 3.15, 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-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 15451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).