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

C21H24ClNO2S — CID 17293810

IUPAC1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)ccc1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H23NO2S.ClH/c1-16-5-7-17(8-6-16)15-24-20-10-9-18(12-21(20)23-2)13-22-14-19-4-3-11-25-19;/h3-12,22H,13-15H2,1-2H3;1H
InChIKeyYESBUAOHVOLKKS-UHFFFAOYSA-N
MW389.95 g/mol
LogP5.36
Rot. Bonds8

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

1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (PubChem CID 17293810) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
PubChem CID17293810
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)ccc1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H23NO2S.ClH/c1-16-5-7-17(8-6-16)15-24-20-10-9-18(12-21(20)23-2)13-22-14-19-4-3-11-25-19;/h3-12,22H,13-15H2,1-2H3;1H
InChIKeyYESBUAOHVOLKKS-UHFFFAOYSA-N
XLogP5.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide;hydrochloride
CID 17213459
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213460
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716133
1-(3-methoxy-4-methylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 54883860
1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54850202
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride (CID 17293810) is 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is COc1cc(CNCc2cccs2)ccc1OCc1ccc(C)cc1.Cl.
What is the InChIKey of 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
The InChIKey is YESBUAOHVOLKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S.ClH/c1-16-5-7-17(8-6-16)15-24-20-10-9-18(12-21(20)23-2)13-22-14-19-4-3-11-25-19;/h3-12,22H,13-15H2,1-2H3;1H.
What are the key properties of 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride?
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride has a molecular weight of 389.95 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 17293810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).