3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline

C14H15Cl2NOS — CID 79420590

IUPAC3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2cc(Cl)cs2)cc1Cl
InChIInChI=1S/C14H15Cl2NOS/c1-9(2)18-14-4-3-11(6-13(14)16)17-7-12-5-10(15)8-19-12/h3-6,8-9,17H,7H2,1-2H3
InChIKeyKENUWKONGAPTBF-UHFFFAOYSA-N
MW316.25 g/mol
LogP5.45
Rot. Bonds5

About 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline

3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline (PubChem CID 79420590) has the molecular formula C14H15Cl2NOS and a molecular weight of 316.25 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
PubChem CID79420590
Molecular FormulaC14H15Cl2NOS
Molecular Weight316.25 g/mol
Exact Mass315.03
IUPAC Name3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2cc(Cl)cs2)cc1Cl
InChIInChI=1S/C14H15Cl2NOS/c1-9(2)18-14-4-3-11(6-13(14)16)17-7-12-5-10(15)8-19-12/h3-6,8-9,17H,7H2,1-2H3
InChIKeyKENUWKONGAPTBF-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.25
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170045
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
CID 54864090
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline
CID 66412521
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline
CID 43787429
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline (CID 79420590) is 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2cc(Cl)cs2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is KENUWKONGAPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NOS/c1-9(2)18-14-4-3-11(6-13(14)16)17-7-12-5-10(15)8-19-12/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 316.25 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 79420590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).