(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol

C21H24FNO3 — CID 93164394

IUPAC(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C21H24FNO3/c1-2-3-7-18(24)14-23(13-17-6-4-5-8-19(17)22)12-16-9-10-20-21(11-16)26-15-25-20/h2,4-6,8-11,18,24H,1,3,7,12-15H2/t18-/m0/s1
InChIKeyAPARHHCPAXKCFK-SFHVURJKSA-N
MW357.43 g/mol
LogP3.88
Rot. Bonds9

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 93164394) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
PubChem CID93164394
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F
InChIInChI=1S/C21H24FNO3/c1-2-3-7-18(24)14-23(13-17-6-4-5-8-19(17)22)12-16-9-10-20-21(11-16)26-15-25-20/h2,4-6,8-11,18,24H,1,3,7,12-15H2/t18-/m0/s1
InChIKeyAPARHHCPAXKCFK-SFHVURJKSA-N
XLogP3.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-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-[(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-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93164630
1-[1,3-benzodioxol-5-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]hex-5-en-2-ol
CID 42837041
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
CID 24713530
(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93164306
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol (CID 93164394) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is APARHHCPAXKCFK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-2-3-7-18(24)14-23(13-17-6-4-5-8-19(17)22)12-16-9-10-20-21(11-16)26-15-25-20/h2,4-6,8-11,18,24H,1,3,7,12-15H2/t18-/m0/s1.
What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol?
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 357.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93164394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).