N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine

C22H25NOS — CID 42867719

IUPACN-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine
SMILESCc1ccc(OC(CCN(C)Cc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H25NOS/c1-18-10-12-20(13-11-18)24-21(22-9-6-16-25-22)14-15-23(2)17-19-7-4-3-5-8-19/h3-13,16,21H,14-15,17H2,1-2H3
InChIKeyAEHHWDXYOPMCMS-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.70
Rot. Bonds8

About N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine

N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine (PubChem CID 42867719) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine
PubChem CID42867719
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC NameN-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine
SMILESCc1ccc(OC(CCN(C)Cc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H25NOS/c1-18-10-12-20(13-11-18)24-21(22-9-6-16-25-22)14-15-23(2)17-19-7-4-3-5-8-19/h3-13,16,21H,14-15,17H2,1-2H3
InChIKeyAEHHWDXYOPMCMS-UHFFFAOYSA-N
XLogP5.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 69048767
3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 42867669
5-(4-methylphenoxy)-5-thiophen-2-ylpentan-1-amine
CID 118530471
(3S)-N,N-dimethyl-3-naphthalen-2-yloxy-3-thiophen-2-ylpropan-1-amine
CID 59167065
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 155068935
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;toluene
CID 158227741
3-[methyl-[(4-methylphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 62612269
N'-benzyl-N'-methyl-N-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62573937
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46614583
N'-methyl-N'-[(4-methylphenyl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 115287665
sodium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980199
potassium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine (CID 42867719) is N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine is Cc1ccc(OC(CCN(C)Cc2ccccc2)c2cccs2)cc1.
What is the InChIKey of N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine?
The InChIKey is AEHHWDXYOPMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-18-10-12-20(13-11-18)24-21(22-9-6-16-25-22)14-15-23(2)17-19-7-4-3-5-8-19/h3-13,16,21H,14-15,17H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine?
N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine has a molecular weight of 351.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 42867719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).