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

C20H26N2O3 — CID 138347503

IUPACN-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
SMILESCCCCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O3/c1-3-4-5-6-15-21(18-11-13-20(25-2)14-12-18)16-17-7-9-19(10-8-17)22(23)24/h7-14H,3-6,15-16H2,1-2H3
InChIKeyKKOBRRGUWRNQIZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.19
Rot. Bonds10

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

N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 138347503) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
PubChem CID138347503
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
SMILESCCCCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O3/c1-3-4-5-6-15-21(18-11-13-20(25-2)14-12-18)16-17-7-9-19(10-8-17)22(23)24/h7-14H,3-6,15-16H2,1-2H3
InChIKeyKKOBRRGUWRNQIZ-UHFFFAOYSA-N
XLogP5.19
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.19
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': 'Aliphatic_long_chain', '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
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
CID 142550072
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-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
4-methoxy-N-[(4-nitrophenyl)methyl]-N-pentan-2-ylaniline
CID 154621296
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
CID 142550061
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline (CID 138347503) is N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline is CCCCCCN(Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is KKOBRRGUWRNQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-4-5-6-15-21(18-11-13-20(25-2)14-12-18)16-17-7-9-19(10-8-17)22(23)24/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline?
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 342.44 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 138347503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).