3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline

C16H20ClNO2S — CID 43787429

IUPAC3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline
SMILESCSCc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)o1
InChIInChI=1S/C16H20ClNO2S/c1-11(2)19-16-7-4-12(8-15(16)17)18-9-13-5-6-14(20-13)10-21-3/h4-8,11,18H,9-10H2,1-3H3
InChIKeyADBXOELMLAHVSW-UHFFFAOYSA-N
MW325.86 g/mol
LogP5.20
Rot. Bonds7

About 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline

3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline (PubChem CID 43787429) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline
PubChem CID43787429
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline
SMILESCSCc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)o1
InChIInChI=1S/C16H20ClNO2S/c1-11(2)19-16-7-4-12(8-15(16)17)18-9-13-5-6-14(20-13)10-21-3/h4-8,11,18H,9-10H2,1-3H3
InChIKeyADBXOELMLAHVSW-UHFFFAOYSA-N
XLogP5.20
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.86
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
[5-[[4-chloro-3-(methylsulfanylmethyl)anilino]methyl]furan-2-yl]methanol
CID 84594625
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
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
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline (CID 43787429) is 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline is CSCc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)o1.
What is the InChIKey of 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline?
The InChIKey is ADBXOELMLAHVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-11(2)19-16-7-4-12(8-15(16)17)18-9-13-5-6-14(20-13)10-21-3/h4-8,11,18H,9-10H2,1-3H3.
What are the key properties of 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline has a molecular weight of 325.86 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 43787429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).