(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol

C22H21Cl2NO3 — CID 67879435

IUPAC(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
SMILESCOc1ccc(CNc2ccccc2[C@](O)(Cl)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H21Cl2NO3/c1-27-16-12-11-15(21(13-16)28-2)14-25-20-10-6-4-8-18(20)22(24,26)17-7-3-5-9-19(17)23/h3-13,25-26H,14H2,1-2H3/t22-/m0/s1
InChIKeyFJENFRUHKGHULH-QFIPXVFZSA-N
MW418.32 g/mol
LogP5.40
Rot. Bonds7

About (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol

(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol (PubChem CID 67879435) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol.

Molecular Properties

Compound Name(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
PubChem CID67879435
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Name(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
SMILESCOc1ccc(CNc2ccccc2[C@](O)(Cl)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H21Cl2NO3/c1-27-16-12-11-15(21(13-16)28-2)14-25-20-10-6-4-8-18(20)22(24,26)17-7-3-5-9-19(17)23/h3-13,25-26H,14H2,1-2H3/t22-/m0/s1
InChIKeyFJENFRUHKGHULH-QFIPXVFZSA-N
XLogP5.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 4719073
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine;hydrochloride
CID 17293463
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,6-dichlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 60961220
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2-bromo-5-methoxyphenyl)methyl]-2-tert-butylaniline
CID 65323655
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592

Frequently Asked Questions

What is the IUPAC name of (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol?
The IUPAC name of (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol (CID 67879435) is (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol.
What is the SMILES notation for (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol?
The canonical SMILES for (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol is COc1ccc(CNc2ccccc2[C@](O)(Cl)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol?
The InChIKey is FJENFRUHKGHULH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-27-16-12-11-15(21(13-16)28-2)14-25-20-10-6-4-8-18(20)22(24,26)17-7-3-5-9-19(17)23/h3-13,25-26H,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol?
(S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol has a molecular weight of 418.32 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-chloro-(2-chlorophenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol is sourced from PubChem (CID 67879435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).