N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

C20H22Cl3NO3 — CID 51995475

IUPACN-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl3NO3/c1-25-19-9-13(10-24-11-14-4-3-7-26-14)8-18(23)20(19)27-12-15-16(21)5-2-6-17(15)22/h2,5-6,8-9,14,24H,3-4,7,10-12H2,1H3/t14-/m0/s1
InChIKeyKLDRKCAUBJPMEQ-AWEZNQCLSA-N
MW430.76 g/mol
LogP5.50
Rot. Bonds8

About N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51995475) has the molecular formula C20H22Cl3NO3 and a molecular weight of 430.76 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51995475
Molecular FormulaC20H22Cl3NO3
Molecular Weight430.76 g/mol
Exact Mass429.07
IUPAC NameN-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl3NO3/c1-25-19-9-13(10-24-11-14-4-3-7-26-14)8-18(23)20(19)27-12-15-16(21)5-2-6-17(15)22/h2,5-6,8-9,14,24H,3-4,7,10-12H2,1H3/t14-/m0/s1
InChIKeyKLDRKCAUBJPMEQ-AWEZNQCLSA-N
XLogP5.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51995766
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290294
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290301
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51995475) is N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is KLDRKCAUBJPMEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22Cl3NO3/c1-25-19-9-13(10-24-11-14-4-3-7-26-14)8-18(23)20(19)27-12-15-16(21)5-2-6-17(15)22/h2,5-6,8-9,14,24H,3-4,7,10-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 430.76 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51995475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).