N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

C16H27NOS — CID 64612117

IUPACN-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCCCSCc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-5-6-9-19-12-15-10-14(11-17-13(2)3)7-8-16(15)18-4/h7-8,10,13,17H,5-6,9,11-12H2,1-4H3
InChIKeyWGWBGXXKFFKOSG-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.23
Rot. Bonds9

About N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine

N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (PubChem CID 64612117) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
PubChem CID64612117
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCCCCSCc1cc(CNC(C)C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-5-6-9-19-12-15-10-14(11-17-13(2)3)7-8-16(15)18-4/h7-8,10,13,17H,5-6,9,11-12H2,1-4H3
InChIKeyWGWBGXXKFFKOSG-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine (CID 64612117) is N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is CCCCSCc1cc(CNC(C)C)ccc1OC.
What is the InChIKey of N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is WGWBGXXKFFKOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-6-9-19-12-15-10-14(11-17-13(2)3)7-8-16(15)18-4/h7-8,10,13,17H,5-6,9,11-12H2,1-4H3.
What are the key properties of N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine?
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 64612117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).