N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine

C22H21Cl2N3O2 — CID 175188897

IUPACN-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(N)c3Cl)c2Cl)ccc1CNC1COC1
InChIInChI=1S/C22H21Cl2N3O2/c1-28-22-13(10-26-14-11-29-12-14)8-9-19(27-22)17-6-2-4-15(20(17)23)16-5-3-7-18(25)21(16)24/h2-9,14,26H,10-12,25H2,1H3
InChIKeyXHKJOUOGBLCMTN-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.80
Rot. Bonds6

About N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine

N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine (PubChem CID 175188897) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine
PubChem CID175188897
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC NameN-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(N)c3Cl)c2Cl)ccc1CNC1COC1
InChIInChI=1S/C22H21Cl2N3O2/c1-28-22-13(10-26-14-11-29-12-14)8-9-19(27-22)17-6-2-4-15(20(17)23)16-5-3-7-18(25)21(16)24/h2-9,14,26H,10-12,25H2,1H3
InChIKeyXHKJOUOGBLCMTN-UHFFFAOYSA-N
XLogP4.80
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylcyclobutan-1-amine
CID 170086656
(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine
CID 170227716
(4S)-4-[2-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]pyrrolidin-2-one
CID 147016367
2-[[6-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-1-ol
CID 146207062
N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
CID 170696194
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine
CID 170696478
1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 170983399
N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
CID 170231781
(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
CID 159725548
1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1H-pyrazol-4-ylmethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 146206847
6-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine?
The IUPAC name of N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine (CID 175188897) is N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine.
What is the SMILES notation for N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine?
The canonical SMILES for N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine is COc1nc(-c2cccc(-c3cccc(N)c3Cl)c2Cl)ccc1CNC1COC1.
What is the InChIKey of N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine?
The InChIKey is XHKJOUOGBLCMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-28-22-13(10-26-14-11-29-12-14)8-9-19(27-22)17-6-2-4-15(20(17)23)16-5-3-7-18(25)21(16)24/h2-9,14,26H,10-12,25H2,1H3.
What are the key properties of N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine?
N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine has a molecular weight of 430.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine is sourced from PubChem (CID 175188897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).