N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

C17H22ClFN2OS — CID 46999615

IUPACN'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1c(F)cc(CN(CCN(C)C)Cc2ccsc2)cc1Cl
InChIInChI=1S/C17H22ClFN2OS/c1-20(2)5-6-21(10-13-4-7-23-12-13)11-14-8-15(18)17(22-3)16(19)9-14/h4,7-9,12H,5-6,10-11H2,1-3H3
InChIKeySWGUUWNVXLOBEC-UHFFFAOYSA-N
MW356.89 g/mol
LogP4.11
Rot. Bonds8

About N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 46999615) has the molecular formula C17H22ClFN2OS and a molecular weight of 356.89 g/mol. Its IUPAC name is N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID46999615
Molecular FormulaC17H22ClFN2OS
Molecular Weight356.89 g/mol
Exact Mass356.11
IUPAC NameN'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1c(F)cc(CN(CCN(C)C)Cc2ccsc2)cc1Cl
InChIInChI=1S/C17H22ClFN2OS/c1-20(2)5-6-21(10-13-4-7-23-12-13)11-14-8-15(18)17(22-3)16(19)9-14/h4,7-9,12H,5-6,10-11H2,1-3H3
InChIKeySWGUUWNVXLOBEC-UHFFFAOYSA-N
XLogP4.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine with MolForge

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Related Compounds

N,N-dimethyl-N'-(thiophen-3-ylmethyl)-N'-[(3-thiophen-3-ylphenyl)methyl]ethane-1,2-diamine
CID 171442406
N'-benzyl-N'-[(3-chloro-4-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20766140
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375
5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid
CID 46995914
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46993076
N,N-dimethyl-N'-[[(3R)-oxolan-3-yl]methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 95046355
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
N-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 46986114
N'-(2-aminoethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62923287
N,N-dimethyl-N'-[[2-(methylamino)-3-pyridinyl]methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46989151
N-[2-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]quinolin-6-yl]acetamide
CID 46986735
2-fluoro-5-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 107258801

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 46999615) is N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is COc1c(F)cc(CN(CCN(C)C)Cc2ccsc2)cc1Cl.
What is the InChIKey of N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is SWGUUWNVXLOBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2OS/c1-20(2)5-6-21(10-13-4-7-23-12-13)11-14-8-15(18)17(22-3)16(19)9-14/h4,7-9,12H,5-6,10-11H2,1-3H3.
What are the key properties of N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 356.89 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 46999615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).