(3-ethyl-4-nitrophenyl)methanamine

C9H12N2O2 — CID 168908904

IUPAC(3-ethyl-4-nitrophenyl)methanamine
SMILESCCc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-2-8-5-7(6-10)3-4-9(8)11(12)13/h3-5H,2,6,10H2,1H3
InChIKeyONXOSJHSMUXXGJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.62
Rot. Bonds3

About (3-ethyl-4-nitrophenyl)methanamine

(3-ethyl-4-nitrophenyl)methanamine (PubChem CID 168908904) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3-ethyl-4-nitrophenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-4-nitrophenyl)methanamine
PubChem CID168908904
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3-ethyl-4-nitrophenyl)methanamine
SMILESCCc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-2-8-5-7(6-10)3-4-9(8)11(12)13/h3-5H,2,6,10H2,1H3
InChIKeyONXOSJHSMUXXGJ-UHFFFAOYSA-N
XLogP1.62
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
3-ethyl-4-nitrobenzamide
CID 67525718
2,4-dibutyl-1-nitrobenzene
CID 11207075
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate
CID 142127917
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
3-(aminomethyl)-N-methyl-4-nitroaniline
CID 82503839
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-nitrophenyl)methanamine?
The IUPAC name of (3-ethyl-4-nitrophenyl)methanamine (CID 168908904) is (3-ethyl-4-nitrophenyl)methanamine.
What is the SMILES notation for (3-ethyl-4-nitrophenyl)methanamine?
The canonical SMILES for (3-ethyl-4-nitrophenyl)methanamine is CCc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of (3-ethyl-4-nitrophenyl)methanamine?
The InChIKey is ONXOSJHSMUXXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-8-5-7(6-10)3-4-9(8)11(12)13/h3-5H,2,6,10H2,1H3.
What are the key properties of (3-ethyl-4-nitrophenyl)methanamine?
(3-ethyl-4-nitrophenyl)methanamine has a molecular weight of 180.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-nitrophenyl)methanamine is sourced from PubChem (CID 168908904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).