2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid

C13H19N3O4 — CID 162367907

IUPAC2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)15(12(17)18)7-6-9-4-5-10(14)11(8-9)16(19)20/h4-5,8H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyRLEWAIMWYLYPOQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid

2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid (PubChem CID 162367907) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
PubChem CID162367907
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1ccc(N)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)15(12(17)18)7-6-9-4-5-10(14)11(8-9)16(19)20/h4-5,8H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyRLEWAIMWYLYPOQ-UHFFFAOYSA-N
XLogP2.50
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline
CID 10831111
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid
CID 66836780
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
CID 174498668
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid (CID 162367907) is 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCc1ccc(N)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid?
The InChIKey is RLEWAIMWYLYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)15(12(17)18)7-6-9-4-5-10(14)11(8-9)16(19)20/h4-5,8H,6-7,14H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid?
2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid has a molecular weight of 281.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 162367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).