(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol

C21H21ClN2O3 — CID 51495609

IUPAC(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
SMILESC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc2cccc(Cl)c2n1
InChIInChI=1S/C21H21ClN2O3/c1-14(25)10-24(11-15-5-8-19-20(9-15)27-13-26-19)12-17-7-6-16-3-2-4-18(22)21(16)23-17/h2-9,14,25H,10-13H2,1H3/t14-/m1/s1
InChIKeyFXBYNMQPQOVQIR-CQSZACIVSA-N
MW384.86 g/mol
LogP4.00
Rot. Bonds6

About (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol (PubChem CID 51495609) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
PubChem CID51495609
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol
SMILESC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc2cccc(Cl)c2n1
InChIInChI=1S/C21H21ClN2O3/c1-14(25)10-24(11-15-5-8-19-20(9-15)27-13-26-19)12-17-7-6-16-3-2-4-18(22)21(16)23-17/h2-9,14,25H,10-13H2,1H3/t14-/m1/s1
InChIKeyFXBYNMQPQOVQIR-CQSZACIVSA-N
XLogP4.00
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-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

1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
CID 46962135
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
(2R)-1-[(3,4-dichlorophenyl)methyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 783240
1-[(3,4-dichlorophenyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 2846001
(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 51493205
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
CID 51496703
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296
1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol
CID 73305897

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol (CID 51495609) is (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol is C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccc2cccc(Cl)c2n1.
What is the InChIKey of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol?
The InChIKey is FXBYNMQPQOVQIR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14(25)10-24(11-15-5-8-19-20(9-15)27-13-26-19)12-17-7-6-16-3-2-4-18(22)21(16)23-17/h2-9,14,25H,10-13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol?
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol has a molecular weight of 384.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1,3-benzodioxol-5-ylmethyl-[(8-chloroquinolin-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 51495609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).