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

C21H27Cl2NO3 — CID 4716416

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C21H27Cl2NO3/c1-3-25-11-7-10-24-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22/h5-6,8-9,12-13,24H,3-4,7,10-11,14-15H2,1-2H3
InChIKeyZULOBRNXOUEWDZ-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.49
Rot. Bonds12

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

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 4716416) has the molecular formula C21H27Cl2NO3 and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID4716416
Molecular FormulaC21H27Cl2NO3
Molecular Weight412.36 g/mol
Exact Mass411.14
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C21H27Cl2NO3/c1-3-25-11-7-10-24-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22/h5-6,8-9,12-13,24H,3-4,7,10-11,14-15H2,1-2H3
InChIKeyZULOBRNXOUEWDZ-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

N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208510
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17206139
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155429
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (CID 4716416) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is ZULOBRNXOUEWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO3/c1-3-25-11-7-10-24-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22/h5-6,8-9,12-13,24H,3-4,7,10-11,14-15H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
N-[[3-chloro-4-[(2-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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 4716416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).