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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Related Compounds

2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
2-bromo-3-methoxy-N-methyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 80690433
2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 107054124
N'-methyl-N-propan-2-yl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 112640882
2-bromo-3-methoxy-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]propan-1-amine
CID 112651407
N'-(2-methoxyethyl)-N'-methyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 62844142
ethane;5-(methoxymethyl)-1,3-thiazole
CID 144576341
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
N-methyl-1-pyridin-3-yl-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 76540758
N-methyl-2-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 86815162
2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80691279
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 114859356

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).