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

C11H20N2S — CID 81019970

IUPAC3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine
SMILESCCCNCCC(C)Cc1nccs1
InChIInChI=1S/C11H20N2S/c1-3-5-12-6-4-10(2)9-11-13-7-8-14-11/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyWNRWRUPLDYKERC-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.71
Rot. Bonds7

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

3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine (PubChem CID 81019970) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine
PubChem CID81019970
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine
SMILESCCCNCCC(C)Cc1nccs1
InChIInChI=1S/C11H20N2S/c1-3-5-12-6-4-10(2)9-11-13-7-8-14-11/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyWNRWRUPLDYKERC-UHFFFAOYSA-N
XLogP2.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.71
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

N-propyl-3-(1,3-thiazol-2-yl)propan-1-amine
CID 79823745
2-[(2R)-2-methylbutyl]-1,3-thiazole;sulfur dioxide
CID 175140576
3,4-dimethyl-N-propyl-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 105014894
3-methyl-N-propyl-4-(1,3-thiazol-5-yl)butan-1-amine
CID 112645545
(2R)-2-methyl-3-(1,3-thiazol-2-yl)propane-1-thiol
CID 59948549
3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-N-propylbutan-1-amine
CID 81018569
2-methyl-N-(1,3-thiazol-2-ylmethyl)pentan-1-amine
CID 61286207
2,3-dimethyl-N-propyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine
CID 83160211
N-propyl-1-(1,3-thiazol-2-yl)decan-2-amine
CID 105014908
N-propyl-1-(1,3-thiazol-2-yl)undecan-2-amine
CID 105015117
4,6,6-trimethyl-N-propyl-1-(1,3-thiazol-2-yl)heptan-2-amine
CID 105015268
2-methyl-3-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114899410

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine (CID 81019970) is 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine is CCCNCCC(C)Cc1nccs1.
What is the InChIKey of 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine?
The InChIKey is WNRWRUPLDYKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-5-12-6-4-10(2)9-11-13-7-8-14-11/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine?
3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine has a molecular weight of 212.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-4-(1,3-thiazol-2-yl)butan-1-amine is sourced from PubChem (CID 81019970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).