N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine

C14H16INS — CID 114030052

IUPACN-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCCNC(c1cccs1)c1cccc(C)c1I
InChIInChI=1S/C14H16INS/c1-3-16-14(12-8-5-9-17-12)11-7-4-6-10(2)13(11)15/h4-9,14,16H,3H2,1-2H3
InChIKeyIETFJJLUTMJDOX-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.36
Rot. Bonds4

About N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine

N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine (PubChem CID 114030052) has the molecular formula C14H16INS and a molecular weight of 357.26 g/mol. Its IUPAC name is N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine
PubChem CID114030052
Molecular FormulaC14H16INS
Molecular Weight357.26 g/mol
Exact Mass357.00
IUPAC NameN-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCCNC(c1cccs1)c1cccc(C)c1I
InChIInChI=1S/C14H16INS/c1-3-16-14(12-8-5-9-17-12)11-7-4-6-10(2)13(11)15/h4-9,14,16H,3H2,1-2H3
InChIKeyIETFJJLUTMJDOX-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 43490593
N-[[2-methyl-4-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]ethanamine
CID 102753433
N-[(4-fluoro-2,6-dimethylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 106878086
N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
N-[(4-phenylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43489570
N-[(2,4-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 43490583
N-[2,3-dihydrofuran-5-yl-(2-iodo-3-methylphenyl)methyl]ethanamine
CID 114030284
N-[(5-methylthiophen-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 65104955
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 107476439
N-[thiophen-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989890
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982

Frequently Asked Questions

What is the IUPAC name of N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The IUPAC name of N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine (CID 114030052) is N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine.
What is the SMILES notation for N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The canonical SMILES for N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine is CCNC(c1cccs1)c1cccc(C)c1I.
What is the InChIKey of N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
The InChIKey is IETFJJLUTMJDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INS/c1-3-16-14(12-8-5-9-17-12)11-7-4-6-10(2)13(11)15/h4-9,14,16H,3H2,1-2H3.
What are the key properties of N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine?
N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine has a molecular weight of 357.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-iodo-3-methylphenyl)-thiophen-2-ylmethyl]ethanamine is sourced from PubChem (CID 114030052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).