2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline

C15H19N3S — CID 60696611

IUPAC2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(N2CCCC2)ccc1NCc1cscn1
InChIInChI=1S/C15H19N3S/c1-12-8-14(18-6-2-3-7-18)4-5-15(12)16-9-13-10-19-11-17-13/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyZHYFPMIHXZSECD-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline

2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 60696611) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID60696611
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(N2CCCC2)ccc1NCc1cscn1
InChIInChI=1S/C15H19N3S/c1-12-8-14(18-6-2-3-7-18)4-5-15(12)16-9-13-10-19-11-17-13/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyZHYFPMIHXZSECD-UHFFFAOYSA-N
XLogP3.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 60696611) is 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline is Cc1cc(N2CCCC2)ccc1NCc1cscn1.
What is the InChIKey of 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is ZHYFPMIHXZSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-12-8-14(18-6-2-3-7-18)4-5-15(12)16-9-13-10-19-11-17-13/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3.
What are the key properties of 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline?
2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 273.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 60696611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).