N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

C21H27Cl2NO3 — CID 66530663

IUPACN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H27Cl2NO3/c1-3-25-11-5-10-24-14-17-12-20(26-4-2)21(13-19(17)23)27-15-16-6-8-18(22)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3
InChIKeyJIEJLPMWJHNNKI-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.49
Rot. Bonds12

About N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 66530663) has the molecular formula C21H27Cl2NO3 and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID66530663
Molecular FormulaC21H27Cl2NO3
Molecular Weight412.36 g/mol
Exact Mass411.14
IUPAC NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H27Cl2NO3/c1-3-25-11-5-10-24-14-17-12-20(26-4-2)21(13-19(17)23)27-15-16-6-8-18(22)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3
InChIKeyJIEJLPMWJHNNKI-UHFFFAOYSA-N
XLogP5.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.49
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

3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66531453
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (CID 66530663) is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is JIEJLPMWJHNNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO3/c1-3-25-11-5-10-24-14-17-12-20(26-4-2)21(13-19(17)23)27-15-16-6-8-18(22)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 412.36 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 66530663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).