(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine

C19H24ClFN2O2 — CID 32666154

IUPAC(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cc(CNC[C@@H](c2cccc(F)c2)N(C)C)cc(Cl)c1OC
InChIInChI=1S/C19H24ClFN2O2/c1-23(2)17(14-6-5-7-15(21)10-14)12-22-11-13-8-16(20)19(25-4)18(9-13)24-3/h5-10,17,22H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyXYPSACOFKVOBHT-KRWDZBQOSA-N
MW366.86 g/mol
LogP3.89
Rot. Bonds8

About (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine

(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 32666154) has the molecular formula C19H24ClFN2O2 and a molecular weight of 366.86 g/mol. Its IUPAC name is (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID32666154
Molecular FormulaC19H24ClFN2O2
Molecular Weight366.86 g/mol
Exact Mass366.15
IUPAC Name(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cc(CNC[C@@H](c2cccc(F)c2)N(C)C)cc(Cl)c1OC
InChIInChI=1S/C19H24ClFN2O2/c1-23(2)17(14-6-5-7-15(21)10-14)12-22-11-13-8-16(20)19(25-4)18(9-13)24-3/h5-10,17,22H,11-12H2,1-4H3/t17-/m0/s1
InChIKeyXYPSACOFKVOBHT-KRWDZBQOSA-N
XLogP3.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
CID 119126444
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
2-chloro-1-(3-fluorophenyl)-N,N-dimethylethanamine
CID 116907486
1-(3-chloro-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 60955806
(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 52505689
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 47025184

Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine (CID 32666154) is (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine is COc1cc(CNC[C@@H](c2cccc(F)c2)N(C)C)cc(Cl)c1OC.
What is the InChIKey of (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is XYPSACOFKVOBHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24ClFN2O2/c1-23(2)17(14-6-5-7-15(21)10-14)12-22-11-13-8-16(20)19(25-4)18(9-13)24-3/h5-10,17,22H,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 366.86 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 32666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).