tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate

C14H21N3O4 — CID 107236963

IUPACtert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
SMILESCc1ccc(C(C)NNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9-6-7-11(8-12(9)17(19)20)10(2)15-16-13(18)21-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18)
InChIKeyGVLSWCWGHKEROK-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate

tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate (PubChem CID 107236963) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
PubChem CID107236963
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
SMILESCc1ccc(C(C)NNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9-6-7-11(8-12(9)17(19)20)10(2)15-16-13(18)21-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18)
InChIKeyGVLSWCWGHKEROK-UHFFFAOYSA-N
XLogP2.99
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.99
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'}

Analyze tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
tert-butyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]carbamate
CID 107236604
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
tert-butyl N-(1-pyridin-4-ylethylamino)carbamate
CID 16732605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate (CID 107236963) is tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate is Cc1ccc(C(C)NNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate?
The InChIKey is GVLSWCWGHKEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-6-7-11(8-12(9)17(19)20)10(2)15-16-13(18)21-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate?
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate is sourced from PubChem (CID 107236963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).