N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline

C14H16INS — CID 63440748

IUPACN-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
SMILESCCc1ccc(CNc2ccc(I)cc2C)s1
InChIInChI=1S/C14H16INS/c1-3-12-5-6-13(17-12)9-16-14-7-4-11(15)8-10(14)2/h4-8,16H,3,9H2,1-2H3
InChIKeyKOCWQXXKLYUNML-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.84
Rot. Bonds4

About N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline

N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline (PubChem CID 63440748) has the molecular formula C14H16INS and a molecular weight of 357.26 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
PubChem CID63440748
Molecular FormulaC14H16INS
Molecular Weight357.26 g/mol
Exact Mass357.00
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
SMILESCCc1ccc(CNc2ccc(I)cc2C)s1
InChIInChI=1S/C14H16INS/c1-3-12-5-6-13(17-12)9-16-14-7-4-11(15)8-10(14)2/h4-8,16H,3,9H2,1-2H3
InChIKeyKOCWQXXKLYUNML-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
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-[(4-ethylphenyl)methyl]-4-iodo-2-methylaniline
CID 43716986
4-iodo-2-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43227956
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 62345905
N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
CID 104840172
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine
CID 130588894
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
CID 168584467
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
CID 82894492

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline (CID 63440748) is N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline is CCc1ccc(CNc2ccc(I)cc2C)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline?
The InChIKey is KOCWQXXKLYUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INS/c1-3-12-5-6-13(17-12)9-16-14-7-4-11(15)8-10(14)2/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline?
N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline has a molecular weight of 357.26 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 63440748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).