butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane

C25H42N2O3 — CID 142550072

IUPACbutane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
SMILESCC.CCC.CCCC.CCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3.C4H10.C3H8.C2H6/c1-3-17(14-8-10-16(21-2)11-9-14)12-13-4-6-15(7-5-13)18(19)20;1-3-4-2;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyKHMYXIQVBZOFEX-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.88
Rot. Bonds7

About butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane

butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane (PubChem CID 142550072) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane.

Molecular Properties

Compound Namebutane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
PubChem CID142550072
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Namebutane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
SMILESCC.CCC.CCCC.CCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3.C4H10.C3H8.C2H6/c1-3-17(14-8-10-16(21-2)11-9-14)12-13-4-6-15(7-5-13)18(19)20;1-3-4-2;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyKHMYXIQVBZOFEX-UHFFFAOYSA-N
XLogP7.88
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
4-methoxy-N-[(4-nitrophenyl)methyl]-N-pentan-2-ylaniline
CID 154621296
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
(N-ethyl-4-nitroanilino)methanol
CID 19938996
N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169

Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane?
The IUPAC name of butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane (CID 142550072) is butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane.
What is the SMILES notation for butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane?
The canonical SMILES for butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane is CC.CCC.CCCC.CCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane?
The InChIKey is KHMYXIQVBZOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C4H10.C3H8.C2H6/c1-3-17(14-8-10-16(21-2)11-9-14)12-13-4-6-15(7-5-13)18(19)20;1-3-4-2;1-3-2;1-2/h4-11H,3,12H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane?
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane has a molecular weight of 418.62 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane is sourced from PubChem (CID 142550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).