N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine

C15H19ClN2OS — CID 155523517

IUPACN-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine
SMILESCc1cnc(NCCCCOc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C15H19ClN2OS/c1-11-9-13(5-6-14(11)16)19-8-4-3-7-17-15-18-10-12(2)20-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyOBVLZUKCGOFSJH-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.68
Rot. Bonds7

About N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine

N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine (PubChem CID 155523517) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine
PubChem CID155523517
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC NameN-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine
SMILESCc1cnc(NCCCCOc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C15H19ClN2OS/c1-11-9-13(5-6-14(11)16)19-8-4-3-7-17-15-18-10-12(2)20-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyOBVLZUKCGOFSJH-UHFFFAOYSA-N
XLogP4.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine (CID 155523517) is N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine is Cc1cnc(NCCCCOc2ccc(Cl)c(C)c2)s1.
What is the InChIKey of N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine?
The InChIKey is OBVLZUKCGOFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-11-9-13(5-6-14(11)16)19-8-4-3-7-17-15-18-10-12(2)20-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine?
N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 310.85 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-methylphenoxy)butyl]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 155523517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).