N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine

C16H21NOS — CID 65099654

IUPACN-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2csc(C)c2)ccc1OC
InChIInChI=1S/C16H21NOS/c1-4-7-17-10-14-9-13(5-6-16(14)18-3)15-8-12(2)19-11-15/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyROCYUMXBNBFTSK-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.23
Rot. Bonds6

About N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine

N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine (PubChem CID 65099654) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
PubChem CID65099654
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameN-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2csc(C)c2)ccc1OC
InChIInChI=1S/C16H21NOS/c1-4-7-17-10-14-9-13(5-6-16(14)18-3)15-8-12(2)19-11-15/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyROCYUMXBNBFTSK-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3,4-dimethylphenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63424666
N-[[2-fluoro-5-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 63428466
N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63428118
N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63989406
N-[[3-(5-methylthiophen-3-yl)furan-2-yl]methyl]propan-1-amine
CID 106887380
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033548
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
6-(3,4-dimethoxyphenyl)-3-(propylaminomethyl)-1H-pyridin-2-one
CID 82517620
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 63424801
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[5-(4-bromothiophen-3-yl)-2-methoxyphenyl]methyl]ethanamine
CID 79601552
N-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]ethanamine
CID 54912220

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine (CID 65099654) is N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(-c2csc(C)c2)ccc1OC.
What is the InChIKey of N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The InChIKey is ROCYUMXBNBFTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-4-7-17-10-14-9-13(5-6-16(14)18-3)15-8-12(2)19-11-15/h5-6,8-9,11,17H,4,7,10H2,1-3H3.
What are the key properties of N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine has a molecular weight of 275.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 65099654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).