(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol

C20H25NO3 — CID 11823617

IUPAC(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol
SMILESC=CCN(Cc1ccc(OC)cc1)[C@H](c1ccccc1)[C@@H](O)CO
InChIInChI=1S/C20H25NO3/c1-3-13-21(14-16-9-11-18(24-2)12-10-16)20(19(23)15-22)17-7-5-4-6-8-17/h3-12,19-20,22-23H,1,13-15H2,2H3/t19-,20+/m0/s1
InChIKeyZCAUHKZEKHTRSB-VQTJNVASSA-N
MW327.42 g/mol
LogP2.78
Rot. Bonds9

About (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol

(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol (PubChem CID 11823617) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol
PubChem CID11823617
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol
SMILESC=CCN(Cc1ccc(OC)cc1)[C@H](c1ccccc1)[C@@H](O)CO
InChIInChI=1S/C20H25NO3/c1-3-13-21(14-16-9-11-18(24-2)12-10-16)20(19(23)15-22)17-7-5-4-6-8-17/h3-12,19-20,22-23H,1,13-15H2,2H3/t19-,20+/m0/s1
InChIKeyZCAUHKZEKHTRSB-VQTJNVASSA-N
XLogP2.78
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpentan-2-amine
CID 138519029
3-amino-N-[(4-methoxyphenyl)methyl]-2-methyl-3-phenyl-N-prop-2-enylpropanamide;hydrochloride
CID 119741680
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
(1S,2R)-2-[bis(prop-2-enyl)amino]-1-phenylpropan-1-ol
CID 11064277
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
CID 45100850
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(1S,2R)-1-(4-methoxy-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol
CID 42629242
3-amino-1-(4-methoxyphenyl)-1-(N-methylanilino)propan-2-ol
CID 24900022

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol?
The IUPAC name of (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol (CID 11823617) is (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol.
What is the SMILES notation for (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol?
The canonical SMILES for (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol is C=CCN(Cc1ccc(OC)cc1)[C@H](c1ccccc1)[C@@H](O)CO.
What is the InChIKey of (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol?
The InChIKey is ZCAUHKZEKHTRSB-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-13-21(14-16-9-11-18(24-2)12-10-16)20(19(23)15-22)17-7-5-4-6-8-17/h3-12,19-20,22-23H,1,13-15H2,2H3/t19-,20+/m0/s1.
What are the key properties of (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol?
(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol has a molecular weight of 327.42 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol is sourced from PubChem (CID 11823617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).