4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline

C14H17ClN2S — CID 78934665

IUPAC4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
SMILESC[C@@H](N)c1ccc(N(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H17ClN2S/c1-10(16)11-3-5-12(6-4-11)17(2)9-13-7-8-14(15)18-13/h3-8,10H,9,16H2,1-2H3/t10-/m1/s1
InChIKeyVPFQTWYKBUWQAI-SNVBAGLBSA-N
MW280.82 g/mol
LogP4.06
Rot. Bonds4

About 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline

4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline (PubChem CID 78934665) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
PubChem CID78934665
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
SMILESC[C@@H](N)c1ccc(N(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H17ClN2S/c1-10(16)11-3-5-12(6-4-11)17(2)9-13-7-8-14(15)18-13/h3-8,10H,9,16H2,1-2H3/t10-/m1/s1
InChIKeyVPFQTWYKBUWQAI-SNVBAGLBSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline (CID 78934665) is 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline is C[C@@H](N)c1ccc(N(C)Cc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline?
The InChIKey is VPFQTWYKBUWQAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-10(16)11-3-5-12(6-4-11)17(2)9-13-7-8-14(15)18-13/h3-8,10H,9,16H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline?
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline has a molecular weight of 280.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline is sourced from PubChem (CID 78934665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).