4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline

C16H22N4O3 — CID 156810686

IUPAC4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
SMILESCCN(C)c1ccc(N)c(OC)c1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H16N2O.C6H6N2O2/c1-4-12(2)8-5-6-9(11)10(7-8)13-3;7-5-1-3-6(4-2-5)8(9)10/h5-7H,4,11H2,1-3H3;1-4H,7H2
InChIKeyDPCAYJVXYXFRPR-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.91
Rot. Bonds4

About 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline

4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline (PubChem CID 156810686) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline.

Molecular Properties

Compound Name4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
PubChem CID156810686
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
SMILESCCN(C)c1ccc(N)c(OC)c1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H16N2O.C6H6N2O2/c1-4-12(2)8-5-6-9(11)10(7-8)13-3;7-5-1-3-6(4-2-5)8(9)10/h5-7H,4,11H2,1-3H3;1-4H,7H2
InChIKeyDPCAYJVXYXFRPR-UHFFFAOYSA-N
XLogP2.91
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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

6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
CID 168924826
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-amino-3-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 89352450
aniline;2-methoxy-4-nitroaniline
CID 154966148
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
CID 159080860
4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71480758
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
methanamine;4-nitroaniline
CID 22708932
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
(E)-1-(2-amino-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)-N-propylethene-1,2-diamine
CID 143198839
4-N-[3-(dimethylamino)propyl]-4-N-ethyl-2-methoxybenzene-1,4-diamine
CID 102991178
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
CID 31920907

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?
The IUPAC name of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline (CID 156810686) is 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline.
What is the SMILES notation for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?
The canonical SMILES for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline is CCN(C)c1ccc(N)c(OC)c1.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?
The InChIKey is DPCAYJVXYXFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C6H6N2O2/c1-4-12(2)8-5-6-9(11)10(7-8)13-3;7-5-1-3-6(4-2-5)8(9)10/h5-7H,4,11H2,1-3H3;1-4H,7H2.
What are the key properties of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline has a molecular weight of 318.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline is sourced from PubChem (CID 156810686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).