N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine

C11H19IN2S — CID 114503717

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine
SMILESCC(C)(C)c1csc(CNCCCI)n1
InChIInChI=1S/C11H19IN2S/c1-11(2,3)9-8-15-10(14-9)7-13-6-4-5-12/h8,13H,4-7H2,1-3H3
InChIKeyMBHVMDRYNUDGMQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.36
Rot. Bonds5

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine (PubChem CID 114503717) has the molecular formula C11H19IN2S and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine
PubChem CID114503717
Molecular FormulaC11H19IN2S
Molecular Weight338.26 g/mol
Exact Mass338.03
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine
SMILESCC(C)(C)c1csc(CNCCCI)n1
InChIInChI=1S/C11H19IN2S/c1-11(2,3)9-8-15-10(14-9)7-13-6-4-5-12/h8,13H,4-7H2,1-3H3
InChIKeyMBHVMDRYNUDGMQ-UHFFFAOYSA-N
XLogP3.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propane-1,3-diamine
CID 79816956
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-chloropentan-1-amine
CID 107319889
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 62922160
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106428545
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 78943710
4-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-1-methoxybutan-2-ol
CID 114163592
2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]ethoxy]acetamide
CID 106237942
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 79016300
N-[[5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 106887624
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 78943713
4-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380837
1-(5-bromothiophen-2-yl)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78943718

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine (CID 114503717) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine is CC(C)(C)c1csc(CNCCCI)n1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine?
The InChIKey is MBHVMDRYNUDGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN2S/c1-11(2,3)9-8-15-10(14-9)7-13-6-4-5-12/h8,13H,4-7H2,1-3H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine has a molecular weight of 338.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-iodopropan-1-amine is sourced from PubChem (CID 114503717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).