tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane

C16H26N2O4 — CID 143884589

IUPACtert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
SMILESCC.Cc1cc([N+](=O)[O-])ccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4.C2H6/c1-10-8-12(16(18)19)7-6-11(10)9-15(5)13(17)20-14(2,3)4;1-2/h6-8H,9H2,1-5H3;1-2H3
InChIKeyXHEGSEYSUQERAK-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane

tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane (PubChem CID 143884589) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
PubChem CID143884589
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
SMILESCC.Cc1cc([N+](=O)[O-])ccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O4.C2H6/c1-10-8-12(16(18)19)7-6-11(10)9-15(5)13(17)20-14(2,3)4;1-2/h6-8H,9H2,1-5H3;1-2H3
InChIKeyXHEGSEYSUQERAK-UHFFFAOYSA-N
XLogP4.30
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
tert-butyl N-[(3-fluoro-5-nitro-2-propan-2-ylsulfonylphenyl)methyl]-N-methylcarbamate
CID 118098743
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate
CID 154943108
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane (CID 143884589) is tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane is CC.Cc1cc([N+](=O)[O-])ccc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane?
The InChIKey is XHEGSEYSUQERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C2H6/c1-10-8-12(16(18)19)7-6-11(10)9-15(5)13(17)20-14(2,3)4;1-2/h6-8H,9H2,1-5H3;1-2H3.
What are the key properties of tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane?
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane has a molecular weight of 310.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane is sourced from PubChem (CID 143884589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).