N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H17BrN2S — CID 61283101

IUPACN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN2S/c1-2-7-16-9-13-10-17-14(18-13)8-11-3-5-12(15)6-4-11/h3-6,10,16H,2,7-9H2,1H3
InChIKeyWEDRKHRCJDMYJH-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.00
Rot. Bonds6

About N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 61283101) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID61283101
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC NameN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN2S/c1-2-7-16-9-13-10-17-14(18-13)8-11-3-5-12(15)6-4-11/h3-6,10,16H,2,7-9H2,1H3
InChIKeyWEDRKHRCJDMYJH-UHFFFAOYSA-N
XLogP4.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62329930
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 112755681
N-[[2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424873
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424084
N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424672
N-[[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62404813
N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61282504
N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423466
N-[[2-[(3-ethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422876
N-[[2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423840

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 61283101) is N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is WEDRKHRCJDMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-2-7-16-9-13-10-17-14(18-13)8-11-3-5-12(15)6-4-11/h3-6,10,16H,2,7-9H2,1H3.
What are the key properties of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 325.27 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 61283101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).