2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine

C9H15BrN2OS — CID 112644425

IUPAC2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cncs1
InChIInChI=1S/C9H15BrN2OS/c1-12(4-8(10)6-13-2)5-9-3-11-7-14-9/h3,7-8H,4-6H2,1-2H3
InChIKeyXLQBLGCQCKFXQG-UHFFFAOYSA-N
MW279.20 g/mol
LogP1.98
Rot. Bonds6

About 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine

2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine (PubChem CID 112644425) has the molecular formula C9H15BrN2OS and a molecular weight of 279.20 g/mol. Its IUPAC name is 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
PubChem CID112644425
Molecular FormulaC9H15BrN2OS
Molecular Weight279.20 g/mol
Exact Mass278.01
IUPAC Name2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cncs1
InChIInChI=1S/C9H15BrN2OS/c1-12(4-8(10)6-13-2)5-9-3-11-7-14-9/h3,7-8H,4-6H2,1-2H3
InChIKeyXLQBLGCQCKFXQG-UHFFFAOYSA-N
XLogP1.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine (CID 112644425) is 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine is COCC(Br)CN(C)Cc1cncs1.
What is the InChIKey of 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The InChIKey is XLQBLGCQCKFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2OS/c1-12(4-8(10)6-13-2)5-9-3-11-7-14-9/h3,7-8H,4-6H2,1-2H3.
What are the key properties of 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine has a molecular weight of 279.20 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 112644425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).