N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

C20H23Cl2NO3 — CID 51995766

IUPACN-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C20H23Cl2NO3/c1-24-19-10-15(11-23-12-17-6-3-7-25-17)9-18(22)20(19)26-13-14-4-2-5-16(21)8-14/h2,4-5,8-10,17,23H,3,6-7,11-13H2,1H3/t17-/m1/s1
InChIKeyGXRYEOMEKHQSAQ-QGZVFWFLSA-N
MW396.31 g/mol
LogP4.85
Rot. Bonds8

About N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 51995766) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID51995766
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC NameN-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C20H23Cl2NO3/c1-24-19-10-15(11-23-12-17-6-3-7-25-17)9-18(22)20(19)26-13-14-4-2-5-16(21)8-14/h2,4-5,8-10,17,23H,3,6-7,11-13H2,1H3/t17-/m1/s1
InChIKeyGXRYEOMEKHQSAQ-QGZVFWFLSA-N
XLogP4.85
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51995475
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-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290301
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-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-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 51995766) is N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is COc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is GXRYEOMEKHQSAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-24-19-10-15(11-23-12-17-6-3-7-25-17)9-18(22)20(19)26-13-14-4-2-5-16(21)8-14/h2,4-5,8-10,17,23H,3,6-7,11-13H2,1H3/t17-/m1/s1.
What are the key properties of N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 396.31 g/mol, XLogP of 4.85, 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-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51995766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).