3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine

C15H17N3O3 — CID 80833387

IUPAC3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCOc1ccc(C(C)Nc2cccc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-10(11-6-8-12(21-2)9-7-11)17-14-5-3-4-13(16)15(14)18(19)20/h3-10,17H,16H2,1-2H3
InChIKeyOVUWWWHINSHOJC-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.36
Rot. Bonds5

About 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine

3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80833387) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
PubChem CID80833387
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCOc1ccc(C(C)Nc2cccc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O3/c1-10(11-6-8-12(21-2)9-7-11)17-14-5-3-4-13(16)15(14)18(19)20/h3-10,17H,16H2,1-2H3
InChIKeyOVUWWWHINSHOJC-UHFFFAOYSA-N
XLogP3.36
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
N-[1-(4-methoxyphenyl)ethyl]-2-nitropyridin-3-amine
CID 115597004
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80782253
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80843953
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
1-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 66197182
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine (CID 80833387) is 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine is COc1ccc(C(C)Nc2cccc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is OVUWWWHINSHOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(11-6-8-12(21-2)9-7-11)17-14-5-3-4-13(16)15(14)18(19)20/h3-10,17H,16H2,1-2H3.
What are the key properties of 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine?
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 287.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).