1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C22H29NO4 — CID 46006868

IUPAC1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-4-12-27-17-20(24)16-23(14-18-8-6-5-7-9-18)15-19-10-11-21(25-2)22(13-19)26-3/h4-11,13,20,24H,1,12,14-17H2,2-3H3
InChIKeyULUHMDQIANPYRB-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.27
Rot. Bonds12

About 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46006868) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46006868
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-4-12-27-17-20(24)16-23(14-18-8-6-5-7-9-18)15-19-10-11-21(25-2)22(13-19)26-3/h4-11,13,20,24H,1,12,14-17H2,2-3H3
InChIKeyULUHMDQIANPYRB-UHFFFAOYSA-N
XLogP3.27
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93162198
(2R)-1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160909
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161117
1-[benzyl(methyl)amino]-3-[(3,4-dimethoxyphenyl)methyl-ethylamino]propan-2-ol
CID 47092518
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 46006868) is 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ULUHMDQIANPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-4-12-27-17-20(24)16-23(14-18-8-6-5-7-9-18)15-19-10-11-21(25-2)22(13-19)26-3/h4-11,13,20,24H,1,12,14-17H2,2-3H3.
What are the key properties of 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 371.48 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46006868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).