1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol

C21H23NO4 — CID 46007808

IUPAC1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO4/c1-2-10-24-15-19(23)14-22(12-17-6-4-3-5-7-17)13-18-8-9-20-21(11-18)26-16-25-20/h1,3-9,11,19,23H,10,12-16H2
InChIKeyXWLVVUDKWLSIKN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.43
Rot. Bonds9

About 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46007808) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46007808
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO4/c1-2-10-24-15-19(23)14-22(12-17-6-4-3-5-7-17)13-18-8-9-20-21(11-18)26-16-25-20/h1,3-9,11,19,23H,10,12-16H2
InChIKeyXWLVVUDKWLSIKN-UHFFFAOYSA-N
XLogP2.43
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164620
(2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164499
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147393
1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682349
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164126
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682239
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 46007808) is 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is XWLVVUDKWLSIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-10-24-15-19(23)14-22(12-17-6-4-3-5-7-17)13-18-8-9-20-21(11-18)26-16-25-20/h1,3-9,11,19,23H,10,12-16H2.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 353.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).