4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine

C13H20N2O3 — CID 61078393

IUPAC4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
SMILESCCOCCC(Cc1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O3/c1-3-18-9-8-12(14-2)10-11-6-4-5-7-13(11)15(16)17/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyBPKYFNPSRJHGDQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.15
Rot. Bonds8

About 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine

4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine (PubChem CID 61078393) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
PubChem CID61078393
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
SMILESCCOCCC(Cc1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O3/c1-3-18-9-8-12(14-2)10-11-6-4-5-7-13(11)15(16)17/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyBPKYFNPSRJHGDQ-UHFFFAOYSA-N
XLogP2.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
4-cyclohexyl-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61080065
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
CID 82987313
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
1-(2-bromophenyl)-5-ethoxy-N-methylpentan-2-amine
CID 105087467
1-cyclohexyl-N-ethyl-3-(2-nitrophenyl)propan-2-amine
CID 61064433
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine?
The IUPAC name of 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine (CID 61078393) is 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine?
The canonical SMILES for 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine is CCOCCC(Cc1ccccc1[N+](=O)[O-])NC.
What is the InChIKey of 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine?
The InChIKey is BPKYFNPSRJHGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-9-8-12(14-2)10-11-6-4-5-7-13(11)15(16)17/h4-7,12,14H,3,8-10H2,1-2H3.
What are the key properties of 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine?
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine has a molecular weight of 252.31 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 61078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).