3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol

C21H20Cl2N2O2 — CID 171815619

IUPAC3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
SMILESCOc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO
InChIInChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3
InChIKeyVGXOADHBUMLMIO-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol

3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol (PubChem CID 171815619) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
PubChem CID171815619
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
SMILESCOc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO
InChIInChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3
InChIKeyVGXOADHBUMLMIO-UHFFFAOYSA-N
XLogP5.24
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815645
N-[2-chloro-3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 170697294
N-[3-[3-chloro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-methylpyridine-2-carboxamide
CID 175513004
3-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propan-1-ol
CID 18674981
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide
CID 175513036
4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
CID 174186760
6-[3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-2-methylphenyl]-2-methoxy-N,N-dimethylpyridin-3-amine
CID 170696513
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
5-[2-chloro-3-[3-chloro-2-(6-formyl-5-methoxy-3-pyridinyl)-4-pyridinyl]phenyl]-3-methoxypyridine-2-carbaldehyde
CID 170696962
N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide
CID 170697066
1-[4-[[4-[3-[2-[6-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-methoxy-3-pyridinyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
CID 170983544

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The IUPAC name of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol (CID 171815619) is 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol is COc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO.
What is the InChIKey of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The InChIKey is VGXOADHBUMLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3.
What are the key properties of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol has a molecular weight of 403.31 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 171815619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).