1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine

C13H14BrClN2S — CID 61416017

IUPAC1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1cccc(Br)c1)Cc1nc(CCl)cs1
InChIInChI=1S/C13H14BrClN2S/c1-17(7-10-3-2-4-11(14)5-10)8-13-16-12(6-15)9-18-13/h2-5,9H,6-8H2,1H3
InChIKeyDIXVGTCYYISAMT-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.28
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine

1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine (PubChem CID 61416017) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
PubChem CID61416017
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
SMILESCN(Cc1cccc(Br)c1)Cc1nc(CCl)cs1
InChIInChI=1S/C13H14BrClN2S/c1-17(7-10-3-2-4-11(14)5-10)8-13-16-12(6-15)9-18-13/h2-5,9H,6-8H2,1H3
InChIKeyDIXVGTCYYISAMT-UHFFFAOYSA-N
XLogP4.28
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62462709
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413078
2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
CID 82823971
1-(3-bromophenyl)-N-methyl-N-(thiophen-2-ylmethyl)methanamine
CID 60646316
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79390196
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
N-[(3-bromophenyl)methyl]-6-(chloromethyl)-N-methylpyrazin-2-amine
CID 66465956
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]-N-methylmethanamine
CID 115622448
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
4-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1,3-thiazole
CID 61221053

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine (CID 61416017) is 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine is CN(Cc1cccc(Br)c1)Cc1nc(CCl)cs1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine?
The InChIKey is DIXVGTCYYISAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-17(7-10-3-2-4-11(14)5-10)8-13-16-12(6-15)9-18-13/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine?
1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine has a molecular weight of 345.69 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 61416017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).