N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine

C14H18BrN3S — CID 66160628

IUPACN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2cccc(Br)c2)[nH]1
InChIInChI=1S/C14H18BrN3S/c1-2-6-16-8-12-9-17-14(18-12)10-19-13-5-3-4-11(15)7-13/h3-5,7,9,16H,2,6,8,10H2,1H3,(H,17,18)
InChIKeyQPZWOGQOSGBVQL-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.96
Rot. Bonds7

About N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 66160628) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID66160628
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC NameN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2cccc(Br)c2)[nH]1
InChIInChI=1S/C14H18BrN3S/c1-2-6-16-8-12-9-17-14(18-12)10-19-13-5-3-4-11(15)7-13/h3-5,7,9,16H,2,6,8,10H2,1H3,(H,17,18)
InChIKeyQPZWOGQOSGBVQL-UHFFFAOYSA-N
XLogP3.96
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
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-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66160630
[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanol
CID 66160042
N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66143625
N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 66057320
N-[(2-propyl-1H-imidazol-5-yl)methyl]propan-1-amine
CID 63108587
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66065335
N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 63109166
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743
3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline
CID 166251706
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106849875

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine (CID 66160628) is N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(CSc2cccc(Br)c2)[nH]1.
What is the InChIKey of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is QPZWOGQOSGBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-2-6-16-8-12-9-17-14(18-12)10-19-13-5-3-4-11(15)7-13/h3-5,7,9,16H,2,6,8,10H2,1H3,(H,17,18).
What are the key properties of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 340.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 66160628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).