N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine

C16H23N3OS — CID 107783917

IUPACN-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)C)cc1CSc1ncc[nH]1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)19-10-12-5-6-14(20-4)13(9-12)11-21-15-17-7-8-18-15/h5-9,19H,10-11H2,1-4H3,(H,17,18)
InChIKeyBBQYAGAZYVUYLS-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.60
Rot. Bonds6

About N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine

N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 107783917) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
PubChem CID107783917
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)C)cc1CSc1ncc[nH]1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)19-10-12-5-6-14(20-4)13(9-12)11-21-15-17-7-8-18-15/h5-9,19H,10-11H2,1-4H3,(H,17,18)
InChIKeyBBQYAGAZYVUYLS-UHFFFAOYSA-N
XLogP3.60
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
2-[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl]ethyl-trimethoxysilane
CID 58868338
N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
CID 64619259
1-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804
N-[[4-methoxy-3-(oxolan-3-yloxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63556444

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine (CID 107783917) is N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine is COc1ccc(CNC(C)(C)C)cc1CSc1ncc[nH]1.
What is the InChIKey of N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is BBQYAGAZYVUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,3)19-10-12-5-6-14(20-4)13(9-12)11-21-15-17-7-8-18-15/h5-9,19H,10-11H2,1-4H3,(H,17,18).
What are the key properties of N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 305.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107783917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).