1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol

C21H29NO3 — CID 22640808

IUPAC1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CCC(C)(C)NCC(O)COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-21(2,14-13-17-9-11-19(24-3)12-10-17)22-15-18(23)16-25-20-7-5-4-6-8-20/h4-12,18,22-23H,13-16H2,1-3H3
InChIKeyJPEZJLKOTXXNHT-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.44
Rot. Bonds10

About 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol

1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol (PubChem CID 22640808) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol
PubChem CID22640808
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CCC(C)(C)NCC(O)COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-21(2,14-13-17-9-11-19(24-3)12-10-17)22-15-18(23)16-25-20-7-5-4-6-8-20/h4-12,18,22-23H,13-16H2,1-3H3
InChIKeyJPEZJLKOTXXNHT-UHFFFAOYSA-N
XLogP3.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol (CID 22640808) is 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol is COc1ccc(CCC(C)(C)NCC(O)COc2ccccc2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol?
The InChIKey is JPEZJLKOTXXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-21(2,14-13-17-9-11-19(24-3)12-10-17)22-15-18(23)16-25-20-7-5-4-6-8-20/h4-12,18,22-23H,13-16H2,1-3H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol?
1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 22640808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).