4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline

C28H44N2O4 — CID 139768534

IUPAC4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
SMILESCCCCCCOCCOc1cc(-c2ccc(N)c(OCCOCCCCCC)c2)ccc1N
InChIInChI=1S/C28H44N2O4/c1-3-5-7-9-15-31-17-19-33-27-21-23(11-13-25(27)29)24-12-14-26(30)28(22-24)34-20-18-32-16-10-8-6-4-2/h11-14,21-22H,3-10,15-20,29-30H2,1-2H3
InChIKeyQJIKJZAVNQVSSM-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.47
Rot. Bonds19

About 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline

4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline (PubChem CID 139768534) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline.

Molecular Properties

Compound Name4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
PubChem CID139768534
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
SMILESCCCCCCOCCOc1cc(-c2ccc(N)c(OCCOCCCCCC)c2)ccc1N
InChIInChI=1S/C28H44N2O4/c1-3-5-7-9-15-31-17-19-33-27-21-23(11-13-25(27)29)24-12-14-26(30)28(22-24)34-20-18-32-16-10-8-6-4-2/h11-14,21-22H,3-10,15-20,29-30H2,1-2H3
InChIKeyQJIKJZAVNQVSSM-UHFFFAOYSA-N
XLogP6.47
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-fluoro-2-octoxyaniline
CID 43128998
4-amino-3-(2-butoxyethoxy)benzamide
CID 63356668
4-octoxy-2-propoxyaniline
CID 63676334
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
2-octoxyaniline
CID 14747235
4-methyl-2-(2-propoxyethoxy)aniline
CID 26189548
4-fluoro-2-(2-propoxyethoxy)aniline
CID 63684494

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline?
The IUPAC name of 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline (CID 139768534) is 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline.
What is the SMILES notation for 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline?
The canonical SMILES for 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline is CCCCCCOCCOc1cc(-c2ccc(N)c(OCCOCCCCCC)c2)ccc1N.
What is the InChIKey of 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline?
The InChIKey is QJIKJZAVNQVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-3-5-7-9-15-31-17-19-33-27-21-23(11-13-25(27)29)24-12-14-26(30)28(22-24)34-20-18-32-16-10-8-6-4-2/h11-14,21-22H,3-10,15-20,29-30H2,1-2H3.
What are the key properties of 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline?
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline has a molecular weight of 472.67 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline is sourced from PubChem (CID 139768534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).