1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol

C16H18INO3 — CID 60901769

IUPAC1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNc2ccccc2I)c1
InChIInChI=1S/C16H18INO3/c1-20-13-5-4-6-14(9-13)21-11-12(19)10-18-16-8-3-2-7-15(16)17/h2-9,12,18-19H,10-11H2,1H3
InChIKeyPQWXIEAEMQTHLQ-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.15
Rot. Bonds7

About 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol

1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 60901769) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID60901769
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNc2ccccc2I)c1
InChIInChI=1S/C16H18INO3/c1-20-13-5-4-6-14(9-13)21-11-12(19)10-18-16-8-3-2-7-15(16)17/h2-9,12,18-19H,10-11H2,1H3
InChIKeyPQWXIEAEMQTHLQ-UHFFFAOYSA-N
XLogP3.15
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol
CID 63487659
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 95125925
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 39826278
1-(2-iodoanilino)-3-propan-2-yloxypropan-2-ol
CID 60902154
1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 115406734
1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644730
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
1-(4-fluoro-2-iodoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 79759481
1-[(5,6-dimethylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 72906038

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol (CID 60901769) is 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OCC(O)CNc2ccccc2I)c1.
What is the InChIKey of 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is PQWXIEAEMQTHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO3/c1-20-13-5-4-6-14(9-13)21-11-12(19)10-18-16-8-3-2-7-15(16)17/h2-9,12,18-19H,10-11H2,1H3.
What are the key properties of 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol?
1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 399.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 60901769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).