3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine

C18H26N2S — CID 81012215

IUPAC3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
SMILESCC(C)CNCCC(C)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H26N2S/c1-14(2)12-19-10-9-15(3)11-18-20-17(13-21-18)16-7-5-4-6-8-16/h4-8,13-15,19H,9-12H2,1-3H3
InChIKeyHKMXOFSWUOGSKW-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.62
Rot. Bonds8

About 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine

3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine (PubChem CID 81012215) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
PubChem CID81012215
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
SMILESCC(C)CNCCC(C)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H26N2S/c1-14(2)12-19-10-9-15(3)11-18-20-17(13-21-18)16-7-5-4-6-8-16/h4-8,13-15,19H,9-12H2,1-3H3
InChIKeyHKMXOFSWUOGSKW-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-N-propylbutan-1-amine
CID 81018569
N,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012409
3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 79816985
N,4-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pentan-2-amine
CID 79817421
3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 115608434
N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-amine
CID 79819889
5-methoxy-N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-amine
CID 105164412
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 79016244
2,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81010215
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-amine
CID 105006692
4-methoxy-N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 79820048

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine (CID 81012215) is 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine is CC(C)CNCCC(C)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine?
The InChIKey is HKMXOFSWUOGSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-14(2)12-19-10-9-15(3)11-18-20-17(13-21-18)16-7-5-4-6-8-16/h4-8,13-15,19H,9-12H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine?
3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine has a molecular weight of 302.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine is sourced from PubChem (CID 81012215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).