N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

C12H23N3OS — CID 65137664

IUPACN-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C12H23N3OS/c1-12(2,3)17-9-11-14-8-10(15-11)7-13-5-6-16-4/h8,13H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyUHHYYJKJHFFOFK-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.18
Rot. Bonds7

About N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 65137664) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID65137664
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C12H23N3OS/c1-12(2,3)17-9-11-14-8-10(15-11)7-13-5-6-16-4/h8,13H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyUHHYYJKJHFFOFK-UHFFFAOYSA-N
XLogP2.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.18
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

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-(cyclohexylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 65144469
N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 66057320
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
2-methoxy-N-[[2-(1-methoxy-2-methylpropyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 116732229
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109417
N-[[2-(tert-butylsulfanylmethyl)-6-methylpyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 65138090
2-methoxy-N-[[2-(1-methoxycycloheptyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 116779879
N-[(2-propyl-1H-imidazol-5-yl)methyl]propan-1-amine
CID 63108587
N-[[2-(3-chloro-2-pyridinyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 103445386

Frequently Asked Questions

What is the IUPAC name of N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (CID 65137664) is N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(CSC(C)(C)C)[nH]1.
What is the InChIKey of N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is UHHYYJKJHFFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-12(2,3)17-9-11-14-8-10(15-11)7-13-5-6-16-4/h8,13H,5-7,9H2,1-4H3,(H,14,15).
What are the key properties of N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 257.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65137664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).