3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline

C19H17Cl2NS — CID 57163065

IUPAC3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline
SMILESCCc1c(Cc2ccc(Cl)c(Cl)c2)csc1-c1cccc(N)c1
InChIInChI=1S/C19H17Cl2NS/c1-2-16-14(8-12-6-7-17(20)18(21)9-12)11-23-19(16)13-4-3-5-15(22)10-13/h3-7,9-11H,2,8,22H2,1H3
InChIKeyKLAJBLWQXGNSIO-UHFFFAOYSA-N
MW362.33 g/mol
LogP6.46
Rot. Bonds4

About 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline

3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline (PubChem CID 57163065) has the molecular formula C19H17Cl2NS and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline
PubChem CID57163065
Molecular FormulaC19H17Cl2NS
Molecular Weight362.33 g/mol
Exact Mass361.05
IUPAC Name3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline
SMILESCCc1c(Cc2ccc(Cl)c(Cl)c2)csc1-c1cccc(N)c1
InChIInChI=1S/C19H17Cl2NS/c1-2-16-14(8-12-6-7-17(20)18(21)9-12)11-23-19(16)13-4-3-5-15(22)10-13/h3-7,9-11H,2,8,22H2,1H3
InChIKeyKLAJBLWQXGNSIO-UHFFFAOYSA-N
XLogP6.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline (CID 57163065) is 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline is CCc1c(Cc2ccc(Cl)c(Cl)c2)csc1-c1cccc(N)c1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline?
The InChIKey is KLAJBLWQXGNSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NS/c1-2-16-14(8-12-6-7-17(20)18(21)9-12)11-23-19(16)13-4-3-5-15(22)10-13/h3-7,9-11H,2,8,22H2,1H3.
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline?
3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline has a molecular weight of 362.33 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)methyl]-3-ethylthiophen-2-yl]aniline is sourced from PubChem (CID 57163065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).