N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine

C23H31Cl2NO2 — CID 66529224

IUPACN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H31Cl2NO2/c1-3-4-5-6-7-8-13-26-16-19-14-22(27-2)23(15-21(19)25)28-17-18-9-11-20(24)12-10-18/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyGDIKEGUEAXVQAQ-UHFFFAOYSA-N
MW424.41 g/mol
LogP7.03
Rot. Bonds13

About N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine (PubChem CID 66529224) has the molecular formula C23H31Cl2NO2 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
PubChem CID66529224
Molecular FormulaC23H31Cl2NO2
Molecular Weight424.41 g/mol
Exact Mass423.17
IUPAC NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H31Cl2NO2/c1-3-4-5-6-7-8-13-26-16-19-14-22(27-2)23(15-21(19)25)28-17-18-9-11-20(24)12-10-18/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyGDIKEGUEAXVQAQ-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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine (CID 66529224) is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine is CCCCCCCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine?
The InChIKey is GDIKEGUEAXVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO2/c1-3-4-5-6-7-8-13-26-16-19-14-22(27-2)23(15-21(19)25)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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine?
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine is sourced from PubChem (CID 66529224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).