N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine

C14H23NO2S — CID 64659343

IUPACN-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCOc1cccc(S(=O)CCCNCC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-12(2)11-15-8-5-9-18(16)14-7-4-6-13(10-14)17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyYUVIOPBGOMSMGE-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.44
Rot. Bonds8

About N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine

N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine (PubChem CID 64659343) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
PubChem CID64659343
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCOc1cccc(S(=O)CCCNCC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-12(2)11-15-8-5-9-18(16)14-7-4-6-13(10-14)17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyYUVIOPBGOMSMGE-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)sulfinyl-N-methylpropan-1-amine
CID 64659138
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-2-amine
CID 64659145
5-(3-methoxyphenyl)sulfinylpentanenitrile
CID 63791056
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341
6-(3-methoxyphenyl)sulfinylhexan-3-amine
CID 106807932
N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64657509
N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64653845
N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 62412294
3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
CID 64660415
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
CID 64660306
1-(3-methoxyphenyl)-2-(4-methylpentylamino)ethanol
CID 78966982

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine (CID 64659343) is N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine is COc1cccc(S(=O)CCCNCC(C)C)c1.
What is the InChIKey of N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The InChIKey is YUVIOPBGOMSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-12(2)11-15-8-5-9-18(16)14-7-4-6-13(10-14)17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64659343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).