3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol

C26H31NO2 — CID 127046572

IUPAC3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol
SMILESCC(C)N(CCC(O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-21(2)27(19-22-9-5-3-6-10-22)18-17-26(28)24-13-15-25(16-14-24)29-20-23-11-7-4-8-12-23/h3-16,21,26,28H,17-20H2,1-2H3
InChIKeyLCBJNIZFBOSKKJ-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.60
Rot. Bonds10

About 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol

3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol (PubChem CID 127046572) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol
PubChem CID127046572
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol
SMILESCC(C)N(CCC(O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-21(2)27(19-22-9-5-3-6-10-22)18-17-26(28)24-13-15-25(16-14-24)29-20-23-11-7-4-8-12-23/h3-16,21,26,28H,17-20H2,1-2H3
InChIKeyLCBJNIZFBOSKKJ-UHFFFAOYSA-N
XLogP5.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol (CID 127046572) is 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol is CC(C)N(CCC(O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol?
The InChIKey is LCBJNIZFBOSKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-21(2)27(19-22-9-5-3-6-10-22)18-17-26(28)24-13-15-25(16-14-24)29-20-23-11-7-4-8-12-23/h3-16,21,26,28H,17-20H2,1-2H3.
What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol?
3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol has a molecular weight of 389.54 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol is sourced from PubChem (CID 127046572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).