N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

C23H23Cl2NO2 — CID 4715541

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(25)23(22(13-18)27-2)28-15-17-8-10-20(24)11-9-17/h3-13,16,26H,14-15H2,1-2H3
InChIKeyBZJFSRPLRXCFKI-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.43
Rot. Bonds8

About N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (PubChem CID 4715541) has the molecular formula C23H23Cl2NO2 and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
PubChem CID4715541
Molecular FormulaC23H23Cl2NO2
Molecular Weight416.35 g/mol
Exact Mass415.11
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2NO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(25)23(22(13-18)27-2)28-15-17-8-10-20(24)11-9-17/h3-13,16,26H,14-15H2,1-2H3
InChIKeyBZJFSRPLRXCFKI-UHFFFAOYSA-N
XLogP6.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 51995684
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
2-[2-chloro-6-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylacetamide
CID 2217368
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155917
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (CID 4715541) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is COc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The InChIKey is BZJFSRPLRXCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(25)23(22(13-18)27-2)28-15-17-8-10-20(24)11-9-17/h3-13,16,26H,14-15H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine has a molecular weight of 416.35 g/mol, XLogP of 6.43, 8 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-methoxyphenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 4715541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).