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

C14H21N3O4 — CID 138521625

IUPACtert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
SMILESCN(CCNc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16(4)10-9-15-11-5-7-12(8-6-11)17(19)20/h5-8,15H,9-10H2,1-4H3
InChIKeySJTBRCDNNRDGGA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.87
Rot. Bonds5

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

tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate (PubChem CID 138521625) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
PubChem CID138521625
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
SMILESCN(CCNc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16(4)10-9-15-11-5-7-12(8-6-11)17(19)20/h5-8,15H,9-10H2,1-4H3
InChIKeySJTBRCDNNRDGGA-UHFFFAOYSA-N
XLogP2.87
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
1-iodo-1-[2-(4-nitroanilino)ethyl]urea
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N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
CID 174321466
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate (CID 138521625) is tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate is CN(CCNc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate?
The InChIKey is SJTBRCDNNRDGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16(4)10-9-15-11-5-7-12(8-6-11)17(19)20/h5-8,15H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate?
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 138521625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).