1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol

C25H37NO3 — CID 10692320

IUPAC1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
SMILESCOC(CCc1ccccc1)c1ccccc1OCC(O)CN(C(C)C)C(C)C
InChIInChI=1S/C25H37NO3/c1-19(2)26(20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28-5)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,24,27H,15-18H2,1-5H3
InChIKeyHOHGGHARVXUSHI-UHFFFAOYSA-N
MW399.57 g/mol
LogP4.87
Rot. Bonds12

About 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol

1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol (PubChem CID 10692320) has the molecular formula C25H37NO3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
PubChem CID10692320
Molecular FormulaC25H37NO3
Molecular Weight399.57 g/mol
Exact Mass399.28
IUPAC Name1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
SMILESCOC(CCc1ccccc1)c1ccccc1OCC(O)CN(C(C)C)C(C)C
InChIInChI=1S/C25H37NO3/c1-19(2)26(20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28-5)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,24,27H,15-18H2,1-5H3
InChIKeyHOHGGHARVXUSHI-UHFFFAOYSA-N
XLogP4.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol (CID 10692320) is 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol is COC(CCc1ccccc1)c1ccccc1OCC(O)CN(C(C)C)C(C)C.
What is the InChIKey of 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The InChIKey is HOHGGHARVXUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-19(2)26(20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28-5)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,24,27H,15-18H2,1-5H3.
What are the key properties of 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol has a molecular weight of 399.57 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yl)amino]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol is sourced from PubChem (CID 10692320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).