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

C20H23Cl2NO3 — CID 4716086

IUPACN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cccc(CNCC2CCCO2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO3/c1-24-19-6-2-4-14(11-23-12-17-5-3-9-25-17)20(19)26-13-15-7-8-16(21)10-18(15)22/h2,4,6-8,10,17,23H,3,5,9,11-13H2,1H3
InChIKeyCIMOAZBGGDRPAP-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.85
Rot. Bonds8

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

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 4716086) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID4716086
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cccc(CNCC2CCCO2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO3/c1-24-19-6-2-4-14(11-23-12-17-5-3-9-25-17)20(19)26-13-15-7-8-16(21)10-18(15)22/h2,4,6-8,10,17,23H,3,5,9,11-13H2,1H3
InChIKeyCIMOAZBGGDRPAP-UHFFFAOYSA-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-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187873
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4722191
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290269
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66531178
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 4722443
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331509
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51995766
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 4716086) is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is COc1cccc(CNCC2CCCO2)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is CIMOAZBGGDRPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-24-19-6-2-4-14(11-23-12-17-5-3-9-25-17)20(19)26-13-15-7-8-16(21)10-18(15)22/h2,4,6-8,10,17,23H,3,5,9,11-13H2,1H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(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-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 4716086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).