tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate

C15H23N3O4 — CID 103720918

IUPACtert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-11-10-12(18(20)21)6-7-13(11)16-8-5-9-17-14(19)22-15(2,3)4/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,19)
InChIKeyARGGIYDDRINFDH-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.23
Rot. Bonds6

About tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate

tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate (PubChem CID 103720918) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
PubChem CID103720918
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-11-10-12(18(20)21)6-7-13(11)16-8-5-9-17-14(19)22-15(2,3)4/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,19)
InChIKeyARGGIYDDRINFDH-UHFFFAOYSA-N
XLogP3.23
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.23
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-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
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tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
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N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate (CID 103720918) is tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate is Cc1cc([N+](=O)[O-])ccc1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate?
The InChIKey is ARGGIYDDRINFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-11-10-12(18(20)21)6-7-13(11)16-8-5-9-17-14(19)22-15(2,3)4/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate?
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate is sourced from PubChem (CID 103720918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).