1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride

C20H21Cl2NO2S — CID 17290314

IUPAC1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H20ClNO2S.ClH/c1-23-20-11-16(12-22-13-18-3-2-10-25-18)6-9-19(20)24-14-15-4-7-17(21)8-5-15;/h2-11,22H,12-14H2,1H3;1H
InChIKeyFWUWVOACUJCSHS-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.70
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride

1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (PubChem CID 17290314) has the molecular formula C20H21Cl2NO2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
PubChem CID17290314
Molecular FormulaC20H21Cl2NO2S
Molecular Weight410.37 g/mol
Exact Mass409.07
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H20ClNO2S.ClH/c1-23-20-11-16(12-22-13-18-3-2-10-25-18)6-9-19(20)24-14-15-4-7-17(21)8-5-15;/h2-11,22H,12-14H2,1H3;1H
InChIKeyFWUWVOACUJCSHS-UHFFFAOYSA-N
XLogP5.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716133
1-(4-fluoro-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 81284399
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine;hydrochloride
CID 17331634
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290311
1-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716137
1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54850202
1-(3-fluoro-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43242567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (CID 17290314) is 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is COc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The InChIKey is FWUWVOACUJCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S.ClH/c1-23-20-11-16(12-22-13-18-3-2-10-25-18)6-9-19(20)24-14-15-4-7-17(21)8-5-15;/h2-11,22H,12-14H2,1H3;1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride has a molecular weight of 410.37 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 17290314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).