1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride

C12H23Cl2N3S — CID 119917529

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCC(C)(C)c1csc(CN2CCC(N)C2)n1.Cl.Cl
InChIInChI=1S/C12H21N3S.2ClH/c1-12(2,3)10-8-16-11(14-10)7-15-5-4-9(13)6-15;;/h8-9H,4-7,13H2,1-3H3;2*1H
InChIKeyJZASZUHEQCXSHN-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.82
Rot. Bonds2

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 119917529) has the molecular formula C12H23Cl2N3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID119917529
Molecular FormulaC12H23Cl2N3S
Molecular Weight312.31 g/mol
Exact Mass311.10
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCC(C)(C)c1csc(CN2CCC(N)C2)n1.Cl.Cl
InChIInChI=1S/C12H21N3S.2ClH/c1-12(2,3)10-8-16-11(14-10)7-15-5-4-9(13)6-15;;/h8-9H,4-7,13H2,1-3H3;2*1H
InChIKeyJZASZUHEQCXSHN-UHFFFAOYSA-N
XLogP2.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
CID 80690042
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 114682340
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]ethanamine
CID 81490860
1-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120558523
methyl (2R)-2-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238863
N-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104931022
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 119906320
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103748001
(2R)-4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97320286
(S)-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 97092049
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride (CID 119917529) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride is CC(C)(C)c1csc(CN2CCC(N)C2)n1.Cl.Cl.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is JZASZUHEQCXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S.2ClH/c1-12(2,3)10-8-16-11(14-10)7-15-5-4-9(13)6-15;;/h8-9H,4-7,13H2,1-3H3;2*1H.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 312.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 119917529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).