N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

C16H17BrN2OS — CID 104588621

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCC(C)c1nccs1
InChIInChI=1S/C16H17BrN2OS/c1-3-7-20-15-5-4-14(17)9-13(15)11-18-10-12(2)16-19-6-8-21-16/h1,4-6,8-9,12,18H,7,10-11H2,2H3
InChIKeyROPKSTCUDLPORQ-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.81
Rot. Bonds7

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 104588621) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID104588621
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCC(C)c1nccs1
InChIInChI=1S/C16H17BrN2OS/c1-3-7-20-15-5-4-14(17)9-13(15)11-18-10-12(2)16-19-6-8-21-16/h1,4-6,8-9,12,18H,7,10-11H2,2H3
InChIKeyROPKSTCUDLPORQ-UHFFFAOYSA-N
XLogP3.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588786
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
N-[(2-propan-2-yloxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588784
2-(1,3-thiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 104588599
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694426
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (CID 104588621) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is C#CCOc1ccc(Br)cc1CNCC(C)c1nccs1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is ROPKSTCUDLPORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-3-7-20-15-5-4-14(17)9-13(15)11-18-10-12(2)16-19-6-8-21-16/h1,4-6,8-9,12,18H,7,10-11H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 365.30 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 104588621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).