4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline

C22H31NO3 — CID 54798778

IUPAC4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H31NO3/c1-4-5-6-7-16-25-21-10-8-19(9-11-21)23-17-18(2)26-22-14-12-20(24-3)13-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3
InChIKeyOPEQDWLEPNLWFK-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.53
Rot. Bonds12

About 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline

4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline (PubChem CID 54798778) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline.

Molecular Properties

Compound Name4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
PubChem CID54798778
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H31NO3/c1-4-5-6-7-16-25-21-10-8-19(9-11-21)23-17-18(2)26-22-14-12-20(24-3)13-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3
InChIKeyOPEQDWLEPNLWFK-UHFFFAOYSA-N
XLogP5.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.53
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-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 54798879
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
CID 54798821
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The IUPAC name of 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline (CID 54798778) is 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline.
What is the SMILES notation for 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The canonical SMILES for 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline is CCCCCCOc1ccc(NCC(C)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
The InChIKey is OPEQDWLEPNLWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-5-6-7-16-25-21-10-8-19(9-11-21)23-17-18(2)26-22-14-12-20(24-3)13-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3.
What are the key properties of 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline?
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline has a molecular weight of 357.49 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline is sourced from PubChem (CID 54798778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).