1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol

C16H25NO5 — CID 171439816

IUPAC1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
SMILESCc1ccc(NCC(O)COCC(O)COCC2CO2)cc1
InChIInChI=1S/C16H25NO5/c1-12-2-4-13(5-3-12)17-6-14(18)7-20-8-15(19)9-21-10-16-11-22-16/h2-5,14-19H,6-11H2,1H3
InChIKeyFQFXHRRFFYECOF-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.56
Rot. Bonds11

About 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol

1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol (PubChem CID 171439816) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
PubChem CID171439816
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
SMILESCc1ccc(NCC(O)COCC(O)COCC2CO2)cc1
InChIInChI=1S/C16H25NO5/c1-12-2-4-13(5-3-12)17-6-14(18)7-20-8-15(19)9-21-10-16-11-22-16/h2-5,14-19H,6-11H2,1H3
InChIKeyFQFXHRRFFYECOF-UHFFFAOYSA-N
XLogP0.56
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 63334174
1-(4-chloro-3-methoxyanilino)-3-[2-(oxiran-2-ylmethoxy)ethoxy]propan-2-ol
CID 58517382
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
1-(furan-2-ylmethoxy)-3-(4-methylanilino)propan-2-ol
CID 60899568
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;1,4-xylene
CID 126511442
2-[2-(4-methylphenoxy)butoxymethyl]oxirane
CID 158537750
1-(cyclopropylmethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901833
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
1-(cyclopropylmethoxy)-3-(oxiran-2-ylmethoxy)propan-2-ol
CID 58856737
1-(3-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55200784
1-(cyclopropylmethoxy)-3-[4-(difluoromethoxy)anilino]propan-2-ol
CID 60899301

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol?
The IUPAC name of 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol (CID 171439816) is 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol is Cc1ccc(NCC(O)COCC(O)COCC2CO2)cc1.
What is the InChIKey of 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol?
The InChIKey is FQFXHRRFFYECOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-12-2-4-13(5-3-12)17-6-14(18)7-20-8-15(19)9-21-10-16-11-22-16/h2-5,14-19H,6-11H2,1H3.
What are the key properties of 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol?
1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol has a molecular weight of 311.38 g/mol, XLogP of 0.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol is sourced from PubChem (CID 171439816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).