4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline

C22H31NO2 — CID 54798879

IUPAC4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-15-24-21-13-11-20(12-14-21)23-17-19(3)25-22-10-8-9-18(2)16-22/h8-14,16,19,23H,4-7,15,17H2,1-3H3
InChIKeyNUMBROXYMCGXPQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.83
Rot. Bonds11

About 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline

4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline (PubChem CID 54798879) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline.

Molecular Properties

Compound Name4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
PubChem CID54798879
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-15-24-21-13-11-20(12-14-21)23-17-19(3)25-22-10-8-9-18(2)16-22/h8-14,16,19,23H,4-7,15,17H2,1-3H3
InChIKeyNUMBROXYMCGXPQ-UHFFFAOYSA-N
XLogP5.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
3-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 46736308
N-(4-heptoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 4951568
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010
N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
CID 54798821
2-(4-butan-2-yloxyanilino)-N-(3-hexoxyphenyl)acetamide
CID 54830088
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
1-hexan-2-yloxy-3-methylbenzene
CID 58153502

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline?
The IUPAC name of 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline (CID 54798879) is 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline.
What is the SMILES notation for 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline?
The canonical SMILES for 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline is CCCCCCOc1ccc(NCC(C)Oc2cccc(C)c2)cc1.
What is the InChIKey of 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline?
The InChIKey is NUMBROXYMCGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-5-6-7-15-24-21-13-11-20(12-14-21)23-17-19(3)25-22-10-8-9-18(2)16-22/h8-14,16,19,23H,4-7,15,17H2,1-3H3.
What are the key properties of 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline?
4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline has a molecular weight of 341.50 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline is sourced from PubChem (CID 54798879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).