2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol

C21H27NO3 — CID 45100850

IUPAC2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
SMILESC=CCN(Cc1ccc(OC)cc1OC)C(CO)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-4-12-22(19(16-23)13-17-8-6-5-7-9-17)15-18-10-11-20(24-2)14-21(18)25-3/h4-11,14,19,23H,1,12-13,15-16H2,2-3H3
InChIKeyXGBWUIOTWRLLOA-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.30
Rot. Bonds10

About 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol

2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol (PubChem CID 45100850) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
PubChem CID45100850
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
SMILESC=CCN(Cc1ccc(OC)cc1OC)C(CO)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-4-12-22(19(16-23)13-17-8-6-5-7-9-17)15-18-10-11-20(24-2)14-21(18)25-3/h4-11,14,19,23H,1,12-13,15-16H2,2-3H3
InChIKeyXGBWUIOTWRLLOA-UHFFFAOYSA-N
XLogP3.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol
CID 102179453
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol
CID 11823617
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
CID 167877093
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine
CID 125473512
ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
CID 101465162

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol (CID 45100850) is 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol is C=CCN(Cc1ccc(OC)cc1OC)C(CO)Cc1ccccc1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol?
The InChIKey is XGBWUIOTWRLLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-12-22(19(16-23)13-17-8-6-5-7-9-17)15-18-10-11-20(24-2)14-21(18)25-3/h4-11,14,19,23H,1,12-13,15-16H2,2-3H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol?
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol has a molecular weight of 341.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 45100850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).