N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine

C17H23NOS — CID 115952763

IUPACN-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(C)c1OCCc1ccsc1
InChIInChI=1S/C17H23NOS/c1-3-9-18-12-16-6-4-5-14(2)17(16)19-10-7-15-8-11-20-13-15/h4-6,8,11,13,18H,3,7,9-10,12H2,1-2H3
InChIKeyREKHFEMCRMQLHD-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.18
Rot. Bonds8

About N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine

N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 115952763) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine
PubChem CID115952763
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(C)c1OCCc1ccsc1
InChIInChI=1S/C17H23NOS/c1-3-9-18-12-16-6-4-5-14(2)17(16)19-10-7-15-8-11-20-13-15/h4-6,8,11,13,18H,3,7,9-10,12H2,1-2H3
InChIKeyREKHFEMCRMQLHD-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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-[[3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 112609224
3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
CID 112614183
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
3-methyl-2-(2-thiophen-3-ylethoxy)benzaldehyde
CID 112611083
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]phenol
CID 115952789
N-[[3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115952839
N-ethyl-3-[2-methyl-6-(propylaminomethyl)phenoxy]propanamide
CID 115952878
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine
CID 115952833
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114492299
N-[[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 115954535
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine (CID 115952763) is N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(C)c1OCCc1ccsc1.
What is the InChIKey of N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is REKHFEMCRMQLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-3-9-18-12-16-6-4-5-14(2)17(16)19-10-7-15-8-11-20-13-15/h4-6,8,11,13,18H,3,7,9-10,12H2,1-2H3.
What are the key properties of N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115952763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).