(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

C23H22Cl3NO2 — CID 51995684

IUPAC(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl3NO2/c1-15(18-6-4-3-5-7-18)27-13-17-11-21(26)23(22(12-17)28-2)29-14-16-8-9-19(24)20(25)10-16/h3-12,15,27H,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDRRHGMGRZRDPET-OAHLLOKOSA-N
MW450.79 g/mol
LogP7.09
Rot. Bonds8

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

(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (PubChem CID 51995684) has the molecular formula C23H22Cl3NO2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
PubChem CID51995684
Molecular FormulaC23H22Cl3NO2
Molecular Weight450.79 g/mol
Exact Mass449.07
IUPAC Name(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl3NO2/c1-15(18-6-4-3-5-7-18)27-13-17-11-21(26)23(22(12-17)28-2)29-14-16-8-9-19(24)20(25)10-16/h3-12,15,27H,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDRRHGMGRZRDPET-OAHLLOKOSA-N
XLogP7.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine with MolForge

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
(1R)-N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990873
2-[2-chloro-6-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylacetamide
CID 2217368
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
(1R)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 7582626
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983
(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 7390001

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (CID 51995684) is (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The InChIKey is DRRHGMGRZRDPET-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22Cl3NO2/c1-15(18-6-4-3-5-7-18)27-13-17-11-21(26)23(22(12-17)28-2)29-14-16-8-9-19(24)20(25)10-16/h3-12,15,27H,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine has a molecular weight of 450.79 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 51995684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).