N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

C14H18BrN3OS — CID 66057320

IUPACN-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(CSc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C14H18BrN3OS/c1-19-7-6-16-8-12-9-17-14(18-12)10-20-13-4-2-11(15)3-5-13/h2-5,9,16H,6-8,10H2,1H3,(H,17,18)
InChIKeyALACRYOJWMRKGH-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.20
Rot. Bonds8

About N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 66057320) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID66057320
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(CSc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C14H18BrN3OS/c1-19-7-6-16-8-12-9-17-14(18-12)10-20-13-4-2-11(15)3-5-13/h2-5,9,16H,6-8,10H2,1H3,(H,17,18)
InChIKeyALACRYOJWMRKGH-UHFFFAOYSA-N
XLogP3.20
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 65137664
N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66143625
2-methoxy-N-[(2-propyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63109492
N-[[2-(cyclopentylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 65140494
N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66160628
N-[[2-(cyclohexylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 65144469
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66065335
N-[[2-[(2,6-dichlorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109629
2-methoxy-N-[[2-[(2-methoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]ethanamine
CID 63109514
N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 66065230
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109417
2-methoxy-N-[[2-(1-methoxy-2-methylpropyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 116732229

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (CID 66057320) is N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(CSc2ccc(Br)cc2)[nH]1.
What is the InChIKey of N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is ALACRYOJWMRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-19-7-6-16-8-12-9-17-14(18-12)10-20-13-4-2-11(15)3-5-13/h2-5,9,16H,6-8,10H2,1H3,(H,17,18).
What are the key properties of N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 356.29 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66057320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).