N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine

C21H22ClNO2S — CID 66529750

IUPACN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1cc(CNCc2cccs2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C21H22ClNO2S/c1-15-5-3-6-16(9-15)14-25-21-11-19(22)17(10-20(21)24-2)12-23-13-18-7-4-8-26-18/h3-11,23H,12-14H2,1-2H3
InChIKeyJQARLQVRDVSWMS-UHFFFAOYSA-N
MW387.93 g/mol
LogP5.59
Rot. Bonds8

About N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine

N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 66529750) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID66529750
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC NameN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1cc(CNCc2cccs2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C21H22ClNO2S/c1-15-5-3-6-16(9-15)14-25-21-11-19(22)17(10-20(21)24-2)12-23-13-18-7-4-8-26-18/h3-11,23H,12-14H2,1-2H3
InChIKeyJQARLQVRDVSWMS-UHFFFAOYSA-N
XLogP5.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine with MolForge

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Related Compounds

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66535171
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66529796
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66534844
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66531663
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716133
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 66529102

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine (CID 66529750) is N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine is COc1cc(CNCc2cccs2)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is JQARLQVRDVSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-15-5-3-6-16(9-15)14-25-21-11-19(22)17(10-20(21)24-2)12-23-13-18-7-4-8-26-18/h3-11,23H,12-14H2,1-2H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 387.93 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 66529750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).