1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine

C14H16N4O3 — CID 106749983

IUPAC1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
SMILESNCCOc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C14H16N4O3/c15-7-8-21-12-4-1-10(2-5-12)17-11-3-6-14(18(19)20)13(16)9-11/h1-6,9,17H,7-8,15-16H2
InChIKeyGMIFCYSVUGIKIG-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.26
Rot. Bonds6

About 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine

1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749983) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749983
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
SMILESNCCOc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C14H16N4O3/c15-7-8-21-12-4-1-10(2-5-12)17-11-3-6-14(18(19)20)13(16)9-11/h1-6,9,17H,7-8,15-16H2
InChIKeyGMIFCYSVUGIKIG-UHFFFAOYSA-N
XLogP2.26
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751443
4-N-(4-propoxyphenyl)benzene-1,2,4-triamine
CID 106750723
1-N-[2-(2-methoxyethyl)phenyl]-4-nitrobenzene-1,3-diamine
CID 106751907
2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
CID 103519572

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine (CID 106749983) is 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine is NCCOc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1.
What is the InChIKey of 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is GMIFCYSVUGIKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-7-8-21-12-4-1-10(2-5-12)17-11-3-6-14(18(19)20)13(16)9-11/h1-6,9,17H,7-8,15-16H2.
What are the key properties of 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine?
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 288.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).