N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine

C15H19NOS — CID 55013040

IUPACN-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine
SMILESCc1cc(CNCCOc2ccccc2)c(C)s1
InChIInChI=1S/C15H19NOS/c1-12-10-14(13(2)18-12)11-16-8-9-17-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11H2,1-2H3
InChIKeyWEHNLQRUTQURFW-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.53
Rot. Bonds6

About N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine

N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine (PubChem CID 55013040) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine
PubChem CID55013040
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine
SMILESCc1cc(CNCCOc2ccccc2)c(C)s1
InChIInChI=1S/C15H19NOS/c1-12-10-14(13(2)18-12)11-16-8-9-17-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11H2,1-2H3
InChIKeyWEHNLQRUTQURFW-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.53
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-[(2,5-dimethylthiophen-3-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79763664
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
4-ethyl-5-methyl-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 32933112
N-[(5-methyl-3-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 102880836
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-ethyl-6-methyl-5-[5-[(2-phenoxyethylamino)methyl]thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
CID 67492369
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
2,3-dimethyl-N-(2-phenoxyethyl)butan-1-amine
CID 64571109

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine (CID 55013040) is N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine is Cc1cc(CNCCOc2ccccc2)c(C)s1.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine?
The InChIKey is WEHNLQRUTQURFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-12-10-14(13(2)18-12)11-16-8-9-17-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11H2,1-2H3.
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine?
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine has a molecular weight of 261.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 55013040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).