N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline

C18H22N2O3 — CID 138347461

IUPACN-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
SMILESCCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O3/c1-3-4-13-19(16-9-11-18(23-2)12-10-16)14-15-5-7-17(8-6-15)20(21)22/h5-12H,3-4,13-14H2,1-2H3
InChIKeyZMBROWNYINZEJA-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.41
Rot. Bonds8

About N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline

N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 138347461) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
PubChem CID138347461
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
SMILESCCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O3/c1-3-4-13-19(16-9-11-18(23-2)12-10-16)14-15-5-7-17(8-6-15)20(21)22/h5-12H,3-4,13-14H2,1-2H3
InChIKeyZMBROWNYINZEJA-UHFFFAOYSA-N
XLogP4.41
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.41
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-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
CID 142550072
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-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline (CID 138347461) is N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline is CCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is ZMBROWNYINZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-4-13-19(16-9-11-18(23-2)12-10-16)14-15-5-7-17(8-6-15)20(21)22/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 314.39 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 138347461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).