1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol

C14H23NO3 — CID 171890551

IUPAC1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(CCCO)cc1
InChIInChI=1S/C14H23NO3/c1-15-9-8-13(17)14(18)12-6-4-11(5-7-12)3-2-10-16/h4-7,13-18H,2-3,8-10H2,1H3
InChIKeySYYBLNLAAJESMP-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.62
Rot. Bonds8

About 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890551) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890551
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(CCCO)cc1
InChIInChI=1S/C14H23NO3/c1-15-9-8-13(17)14(18)12-6-4-11(5-7-12)3-2-10-16/h4-7,13-18H,2-3,8-10H2,1H3
InChIKeySYYBLNLAAJESMP-UHFFFAOYSA-N
XLogP0.62
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890551) is 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(CCCO)cc1.
What is the InChIKey of 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is SYYBLNLAAJESMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-15-9-8-13(17)14(18)12-6-4-11(5-7-12)3-2-10-16/h4-7,13-18H,2-3,8-10H2,1H3.
What are the key properties of 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).