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

C23H31Cl2NO2 — CID 4716925

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-19-14-21(25)23(22(15-19)27-4-2)28-17-18-9-11-20(24)12-10-18/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyNXCMCWOJVVYZAA-UHFFFAOYSA-N
MW424.41 g/mol
LogP7.03
Rot. Bonds13

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

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (PubChem CID 4716925) has the molecular formula C23H31Cl2NO2 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
PubChem CID4716925
Molecular FormulaC23H31Cl2NO2
Molecular Weight424.41 g/mol
Exact Mass423.17
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-19-14-21(25)23(22(15-19)27-4-2)28-17-18-9-11-20(24)12-10-18/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyNXCMCWOJVVYZAA-UHFFFAOYSA-N
XLogP7.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 57.03
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-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214144
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (CID 4716925) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The InChIKey is NXCMCWOJVVYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-19-14-21(25)23(22(15-19)27-4-2)28-17-18-9-11-20(24)12-10-18/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine has a molecular weight of 424.41 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 4716925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).