1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine

C21H22ClNO2S — CID 4716154

IUPAC1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c1-2-24-21-12-17(13-23-14-19-4-3-11-26-19)7-10-20(21)25-15-16-5-8-18(22)9-6-16/h3-12,23H,2,13-15H2,1H3
InChIKeyLZZQAGBCQFJKSU-UHFFFAOYSA-N
MW387.93 g/mol
LogP5.67
Rot. Bonds9

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

1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 4716154) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID4716154
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c1-2-24-21-12-17(13-23-14-19-4-3-11-26-19)7-10-20(21)25-15-16-5-8-18(22)9-6-16/h3-12,23H,2,13-15H2,1H3
InChIKeyLZZQAGBCQFJKSU-UHFFFAOYSA-N
XLogP5.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290311
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716133

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (CID 4716154) is 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is CCOc1cc(CNCc2cccs2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is LZZQAGBCQFJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-2-24-21-12-17(13-23-14-19-4-3-11-26-19)7-10-20(21)25-15-16-5-8-18(22)9-6-16/h3-12,23H,2,13-15H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 387.93 g/mol, XLogP of 5.67, 9 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-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 4716154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).