N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline

C13H14ClNOS — CID 79420606

IUPACN-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
SMILESCCOc1cccc(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C13H14ClNOS/c1-2-16-12-5-3-4-11(7-12)15-8-13-6-10(14)9-17-13/h3-7,9,15H,2,8H2,1H3
InChIKeyWQHODHXJPPNYLQ-UHFFFAOYSA-N
MW267.78 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline

N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline (PubChem CID 79420606) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
PubChem CID79420606
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
SMILESCCOc1cccc(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C13H14ClNOS/c1-2-16-12-5-3-4-11(7-12)15-8-13-6-10(14)9-17-13/h3-7,9,15H,2,8H2,1H3
InChIKeyWQHODHXJPPNYLQ-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
3-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019201
5-[(3-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79614000
3-ethoxy-N-propylaniline
CID 54800867
N-[(4-bromothiophen-2-yl)methyl]-3-[2-(dimethylamino)ethoxy]aniline
CID 43720906
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
N'-(3,4-dichlorophenyl)-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54805983
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999
N-[(5-bromofuran-2-yl)methyl]-3-ethoxyaniline
CID 54865011

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline (CID 79420606) is N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline is CCOc1cccc(NCc2cc(Cl)cs2)c1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline?
The InChIKey is WQHODHXJPPNYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-2-16-12-5-3-4-11(7-12)15-8-13-6-10(14)9-17-13/h3-7,9,15H,2,8H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline?
N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline has a molecular weight of 267.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline is sourced from PubChem (CID 79420606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).