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

C15H18ClNOS — CID 43727082

IUPAC3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C15H18ClNOS/c1-10(2)18-15-7-5-12(8-14(15)16)17-9-13-6-4-11(3)19-13/h4-8,10,17H,9H2,1-3H3
InChIKeyAOVINRBCQFELJI-UHFFFAOYSA-N
MW295.84 g/mol
LogP5.11
Rot. Bonds5

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

3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline (PubChem CID 43727082) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
PubChem CID43727082
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
SMILESCc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C15H18ClNOS/c1-10(2)18-15-7-5-12(8-14(15)16)17-9-13-6-4-11(3)19-13/h4-8,10,17H,9H2,1-3H3
InChIKeyAOVINRBCQFELJI-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.84
LogP ≤ 55.11
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-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
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
3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170045
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
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-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 106007357
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 60535429
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline (CID 43727082) is 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline is Cc1ccc(CNc2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is AOVINRBCQFELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-10(2)18-15-7-5-12(8-14(15)16)17-9-13-6-4-11(3)19-13/h4-8,10,17H,9H2,1-3H3.
What are the key properties of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 295.84 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).