N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine

C20H25Cl2NO3 — CID 4719413

IUPACN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C20H25Cl2NO3/c1-3-25-10-4-9-23-13-15-6-8-19(20(12-15)24-2)26-14-16-5-7-17(21)18(22)11-16/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3
InChIKeyQJIUEQQYUGXNOS-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.10
Rot. Bonds11

About N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine

N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 4719413) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID4719413
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C20H25Cl2NO3/c1-3-25-10-4-9-23-13-15-6-8-19(20(12-15)24-2)26-14-16-5-7-17(21)18(22)11-16/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3
InChIKeyQJIUEQQYUGXNOS-UHFFFAOYSA-N
XLogP5.10
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290583
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol
CID 4719844
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-methylmethanamine
CID 4719426
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332699
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
2-(2,4-dichlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209792
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 4719391

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine (CID 4719413) is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is QJIUEQQYUGXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-3-25-10-4-9-23-13-15-6-8-19(20(12-15)24-2)26-14-16-5-7-17(21)18(22)11-16/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine?
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 398.33 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 4719413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).