1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol

C15H22ClNO5 — CID 58517382

IUPAC1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol
SMILESCOc1cc(NCC(O)COCCOCC2CO2)ccc1Cl
InChIInChI=1S/C15H22ClNO5/c1-19-15-6-11(2-3-14(15)16)17-7-12(18)8-20-4-5-21-9-13-10-22-13/h2-3,6,12-13,17-18H,4-5,7-10H2,1H3
InChIKeyOAEBRISPQLCNKJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.55
Rot. Bonds11

About 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol

1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol (PubChem CID 58517382) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol
PubChem CID58517382
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC Name1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol
SMILESCOc1cc(NCC(O)COCCOCC2CO2)ccc1Cl
InChIInChI=1S/C15H22ClNO5/c1-19-15-6-11(2-3-14(15)16)17-7-12(18)8-20-4-5-21-9-13-10-22-13/h2-3,6,12-13,17-18H,4-5,7-10H2,1H3
InChIKeyOAEBRISPQLCNKJ-UHFFFAOYSA-N
XLogP1.55
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
1-(3-chloro-4-methoxyanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60899181
1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
CID 171439816
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989154
1-(3-fluoro-4-methylanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989211
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(2-methoxyethoxy)-3-(naphthalen-2-ylamino)propan-2-ol
CID 106989395
1-(3-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989238
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 63334174
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol (CID 58517382) is 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol is COc1cc(NCC(O)COCCOCC2CO2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol?
The InChIKey is OAEBRISPQLCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO5/c1-19-15-6-11(2-3-14(15)16)17-7-12(18)8-20-4-5-21-9-13-10-22-13/h2-3,6,12-13,17-18H,4-5,7-10H2,1H3.
What are the key properties of 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol?
1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol has a molecular weight of 331.80 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 58517382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).