N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine

C17H29NO2S — CID 64651678

IUPACN-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCCCCS(=O)Cc1cc(CNC(C)(C)C)ccc1OC
InChIInChI=1S/C17H29NO2S/c1-6-7-10-21(19)13-15-11-14(8-9-16(15)20-5)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12-13H2,1-5H3
InChIKeyHVHBUTLELNOIRQ-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.63
Rot. Bonds8

About N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine

N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 64651678) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
PubChem CID64651678
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCCCCS(=O)Cc1cc(CNC(C)(C)C)ccc1OC
InChIInChI=1S/C17H29NO2S/c1-6-7-10-21(19)13-15-11-14(8-9-16(15)20-5)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12-13H2,1-5H3
InChIKeyHVHBUTLELNOIRQ-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
N-[(3-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107890983
[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
CID 64676478
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
CID 64653988
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine (CID 64651678) is N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine is CCCCS(=O)Cc1cc(CNC(C)(C)C)ccc1OC.
What is the InChIKey of N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is HVHBUTLELNOIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-6-7-10-21(19)13-15-11-14(8-9-16(15)20-5)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12-13H2,1-5H3.
What are the key properties of N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 64651678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).