N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline

C22H31NO3 — CID 54799770

IUPACN-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCCCCCCOc1ccccc1CNc1ccc(OCCOC)cc1
InChIInChI=1S/C22H31NO3/c1-3-4-5-8-15-26-22-10-7-6-9-19(22)18-23-20-11-13-21(14-12-20)25-17-16-24-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3
InChIKeyBNXZBFKXCMAIIQ-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.28
Rot. Bonds13

About N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline

N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline (PubChem CID 54799770) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
PubChem CID54799770
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCCCCCCOc1ccccc1CNc1ccc(OCCOC)cc1
InChIInChI=1S/C22H31NO3/c1-3-4-5-8-15-26-22-10-7-6-9-19(22)18-23-20-11-13-21(14-12-20)25-17-16-24-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3
InChIKeyBNXZBFKXCMAIIQ-UHFFFAOYSA-N
XLogP5.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
4-tert-butyl-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39455772
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
N-[[2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797439
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline (CID 54799770) is N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline is CCCCCCOc1ccccc1CNc1ccc(OCCOC)cc1.
What is the InChIKey of N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is BNXZBFKXCMAIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-4-5-8-15-26-22-10-7-6-9-19(22)18-23-20-11-13-21(14-12-20)25-17-16-24-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3.
What are the key properties of N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline?
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline has a molecular weight of 357.49 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 54799770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).