N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine

C17H23NOS — CID 78816028

IUPACN-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine
SMILESCc1ccsc1CNCCCOC(C)c1ccccc1
InChIInChI=1S/C17H23NOS/c1-14-9-12-20-17(14)13-18-10-6-11-19-15(2)16-7-4-3-5-8-16/h3-5,7-9,12,15,18H,6,10-11,13H2,1-2H3
InChIKeyHZHZDSPAMRLDPK-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.31
Rot. Bonds8

About N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine

N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine (PubChem CID 78816028) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine
PubChem CID78816028
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine
SMILESCc1ccsc1CNCCCOC(C)c1ccccc1
InChIInChI=1S/C17H23NOS/c1-14-9-12-20-17(14)13-18-10-6-11-19-15(2)16-7-4-3-5-8-16/h3-5,7-9,12,15,18H,6,10-11,13H2,1-2H3
InChIKeyHZHZDSPAMRLDPK-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.31
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

4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60957602
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
N-[(3-fluorophenyl)methyl]-3-(1-phenylethoxy)propan-1-amine
CID 78816669
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63515590
2-(4-butan-2-ylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 107668633
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
2-(2,6-dibromophenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63505783
2-(2-butoxyethoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62597124
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(1-phenylethoxy)propan-1-amine
CID 78826025
N-[3-(1-phenylethoxy)propyl]thiophene-2-sulfonamide
CID 51307272
3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine
CID 115604366

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine (CID 78816028) is N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine is Cc1ccsc1CNCCCOC(C)c1ccccc1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine?
The InChIKey is HZHZDSPAMRLDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-14-9-12-20-17(14)13-18-10-6-11-19-15(2)16-7-4-3-5-8-16/h3-5,7-9,12,15,18H,6,10-11,13H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine?
N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylethoxy)propan-1-amine is sourced from PubChem (CID 78816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).