3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine

C13H24N2S — CID 115589645

IUPAC3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine
SMILESCC(C)c1nc(CNCCC(C)(C)C)cs1
InChIInChI=1S/C13H24N2S/c1-10(2)12-15-11(9-16-12)8-14-7-6-13(3,4)5/h9-10,14H,6-8H2,1-5H3
InChIKeyXVJZMSGHCAHALC-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.79
Rot. Bonds5

About 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine

3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine (PubChem CID 115589645) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine
PubChem CID115589645
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine
SMILESCC(C)c1nc(CNCCC(C)(C)C)cs1
InChIInChI=1S/C13H24N2S/c1-10(2)12-15-11(9-16-12)8-14-7-6-13(3,4)5/h9-10,14H,6-8H2,1-5H3
InChIKeyXVJZMSGHCAHALC-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.79
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

3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115919637
3-methoxy-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 115589584
2,5-dimethyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]hexan-2-ol
CID 111449396
2-methyl-1-methylsulfanyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111437048
2,2-dimethyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]propan-1-amine;hydrochloride
CID 115607884
N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;hydrochloride
CID 11622565
1-cyclopropyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 115589650
N-[(1-methylcyclobutyl)methyl]-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 115680460
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785
1-cyclobutyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]methanamine;hydrochloride
CID 115595016
N-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanamine
CID 18758998
3-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,3-diamine
CID 64677704

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine (CID 115589645) is 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine is CC(C)c1nc(CNCCC(C)(C)C)cs1.
What is the InChIKey of 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine?
The InChIKey is XVJZMSGHCAHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-10(2)12-15-11(9-16-12)8-14-7-6-13(3,4)5/h9-10,14H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine?
3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine has a molecular weight of 240.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115589645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).