N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine

C16H22N2S — CID 63242419

IUPACN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine
SMILESCc1csc(CCNCCC(C)c2ccccc2)n1
InChIInChI=1S/C16H22N2S/c1-13(15-6-4-3-5-7-15)8-10-17-11-9-16-18-14(2)12-19-16/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeySBEFHBBXQMBXRG-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.78
Rot. Bonds7

About N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine

N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine (PubChem CID 63242419) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine
PubChem CID63242419
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine
SMILESCc1csc(CCNCCC(C)c2ccccc2)n1
InChIInChI=1S/C16H22N2S/c1-13(15-6-4-3-5-7-15)8-10-17-11-9-16-18-14(2)12-19-16/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeySBEFHBBXQMBXRG-UHFFFAOYSA-N
XLogP3.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.78
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

1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
CID 114929723
3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenylbutan-1-amine
CID 63238783
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylacetamide
CID 55175614
4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-N-propan-2-ylbutan-1-amine
CID 81024822
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146
N-[2-(3-methylphenyl)ethyl]-3-phenylbutan-1-amine
CID 62313909
4-methyl-2-(3-methylbutyl)-1,3-thiazole
CID 115641470
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 63000811
3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine
CID 112555997

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine (CID 63242419) is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine is Cc1csc(CCNCCC(C)c2ccccc2)n1.
What is the InChIKey of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine?
The InChIKey is SBEFHBBXQMBXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-13(15-6-4-3-5-7-15)8-10-17-11-9-16-18-14(2)12-19-16/h3-7,12-13,17H,8-11H2,1-2H3.
What are the key properties of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine?
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine has a molecular weight of 274.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 63242419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).