N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine

C15H21N3S — CID 106052557

IUPACN'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine
SMILESCc1nc(CCNCCC(N)c2ccccc2)cs1
InChIInChI=1S/C15H21N3S/c1-12-18-14(11-19-12)7-9-17-10-8-15(16)13-5-3-2-4-6-13/h2-6,11,15,17H,7-10,16H2,1H3
InChIKeyRETZGPHPCDRASU-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.67
Rot. Bonds7

About N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine

N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine (PubChem CID 106052557) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine
PubChem CID106052557
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine
SMILESCc1nc(CCNCCC(N)c2ccccc2)cs1
InChIInChI=1S/C15H21N3S/c1-12-18-14(11-19-12)7-9-17-10-8-15(16)13-5-3-2-4-6-13/h2-6,11,15,17H,7-10,16H2,1H3
InChIKeyRETZGPHPCDRASU-UHFFFAOYSA-N
XLogP2.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021
3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylbutan-1-amine
CID 103729425
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224
2-(2-methyl-1,3-thiazol-4-yl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 106045227
N-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
4-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-N-propan-2-ylbutan-1-amine
CID 81024225
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119841419
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]nonan-1-amine
CID 106045197
2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 106035939
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine
CID 63242419
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
CID 104897686
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine?
The IUPAC name of N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine (CID 106052557) is N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine is Cc1nc(CCNCCC(N)c2ccccc2)cs1.
What is the InChIKey of N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine?
The InChIKey is RETZGPHPCDRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-18-14(11-19-12)7-9-17-10-8-15(16)13-5-3-2-4-6-13/h2-6,11,15,17H,7-10,16H2,1H3.
What are the key properties of N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine?
N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine has a molecular weight of 275.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 106052557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).