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

C16H23N3S — CID 83961285

IUPAC3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine
SMILESCC(C)C(N)CNCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-12(2)15(17)10-18-9-8-14-11-20-16(19-14)13-6-4-3-5-7-13/h3-7,11-12,15,18H,8-10,17H2,1-2H3
InChIKeyBBYSEUPBPOSSNL-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.93
Rot. Bonds7

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

3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine (PubChem CID 83961285) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine
PubChem CID83961285
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine
SMILESCC(C)C(N)CNCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-12(2)15(17)10-18-9-8-14-11-20-16(19-14)13-6-4-3-5-7-13/h3-7,11-12,15,18H,8-10,17H2,1-2H3
InChIKeyBBYSEUPBPOSSNL-UHFFFAOYSA-N
XLogP2.93
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.93
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-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
(2S)-2-methylsulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 97030329
2-methyl-4-(2-phenyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888515
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
N-(ethylsulfamoyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
CID 110624843
4-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119266976
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine?
The IUPAC name of 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine (CID 83961285) is 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine is CC(C)C(N)CNCCc1csc(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine?
The InChIKey is BBYSEUPBPOSSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(2)15(17)10-18-9-8-14-11-20-16(19-14)13-6-4-3-5-7-13/h3-7,11-12,15,18H,8-10,17H2,1-2H3.
What are the key properties of 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine?
3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine has a molecular weight of 289.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine is sourced from PubChem (CID 83961285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).