(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol

C15H23NO3 — CID 6681434

IUPAC(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol
SMILESC=CCN(C)C[C@@H](O)C[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C15H23NO3/c1-3-8-16(2)10-14(18)9-15(19)13-6-4-12(11-17)5-7-13/h3-7,14-15,17-19H,1,8-11H2,2H3/t14-,15+/m0/s1
InChIKeyOREMRTVQUGIJMC-LSDHHAIUSA-N
MW265.35 g/mol
LogP1.08
Rot. Bonds8

About (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol

(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol (PubChem CID 6681434) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol
PubChem CID6681434
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol
SMILESC=CCN(C)C[C@@H](O)C[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C15H23NO3/c1-3-8-16(2)10-14(18)9-15(19)13-6-4-12(11-17)5-7-13/h3-7,14-15,17-19H,1,8-11H2,2H3/t14-,15+/m0/s1
InChIKeyOREMRTVQUGIJMC-LSDHHAIUSA-N
XLogP1.08
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1-[4-(hydroxymethyl)phenyl]butane-1,3-diol
CID 4096712
[4-[[bis(prop-2-enyl)amino]methyl]phenyl]methanol
CID 83794067
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
CID 6708380
(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
CID 6708402
(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-pyrimidin-2-ylsulfanylbutane-1,3-diol
CID 6708409
1-[[4-(hydroxymethyl)phenyl]methyl-methylamino]propan-2-ol
CID 110009104
1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol
CID 11344770
(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166225
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
[4-(hydroxymethyl)phenyl]methanediol
CID 54533756
1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]propan-1-ol
CID 114066920

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol?
The IUPAC name of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol (CID 6681434) is (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol.
What is the SMILES notation for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol?
The canonical SMILES for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol is C=CCN(C)C[C@@H](O)C[C@@H](O)c1ccc(CO)cc1.
What is the InChIKey of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol?
The InChIKey is OREMRTVQUGIJMC-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-8-16(2)10-14(18)9-15(19)13-6-4-12(11-17)5-7-13/h3-7,14-15,17-19H,1,8-11H2,2H3/t14-,15+/m0/s1.
What are the key properties of (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol?
(1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol has a molecular weight of 265.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(prop-2-enyl)amino]butane-1,3-diol is sourced from PubChem (CID 6681434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).