N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine

C15H21Cl2NO2 — CID 62594975

IUPACN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C15H21Cl2NO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)12-2-3-13(16)14(17)10-12/h2-3,10,18H,4-9,11H2,1H3
InChIKeyDCWYNWQZDMBEFM-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.28
Rot. Bonds6

About N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine

N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine (PubChem CID 62594975) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
PubChem CID62594975
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC NameN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C15H21Cl2NO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)12-2-3-13(16)14(17)10-12/h2-3,10,18H,4-9,11H2,1H3
InChIKeyDCWYNWQZDMBEFM-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62594600
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 63036176
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine
CID 62596994
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62596223
N-[[1-(3,4-dichlorophenyl)-2-methylcyclobutyl]methyl]-2-methoxyethanamine
CID 66424340
N-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]propan-1-amine
CID 63511575
2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline
CID 69451809
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(2-methoxyethyl)ethanamine
CID 46245260
2-methoxy-N-[(1-pyridin-4-ylcyclobutyl)methyl]ethanamine
CID 80525289
N-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62595001
2-methoxy-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]ethanamine
CID 62596604
N-[[1-(2,4-dichlorophenyl)cyclopentyl]methyl]-2-methoxyethanamine
CID 62595688

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine (CID 62594975) is N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine is COCCNCC1(c2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is DCWYNWQZDMBEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-19-9-6-18-11-15(4-7-20-8-5-15)12-2-3-13(16)14(17)10-12/h2-3,10,18H,4-9,11H2,1H3.
What are the key properties of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine?
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 318.24 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62594975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).