N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine

C15H25NOS — CID 64610295

IUPACN-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSCC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-5-16-9-13-6-7-15(17-4)14(8-13)11-18-10-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyGQQNHFUBPOTBDK-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.69
Rot. Bonds8

About N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine

N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine (PubChem CID 64610295) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
PubChem CID64610295
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSCC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-5-16-9-13-6-7-15(17-4)14(8-13)11-18-10-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyGQQNHFUBPOTBDK-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.69
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

methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
N-[(3-ethyl-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 82224262
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine (CID 64610295) is N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CSCC(C)C)c1.
What is the InChIKey of N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine?
The InChIKey is GQQNHFUBPOTBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-5-16-9-13-6-7-15(17-4)14(8-13)11-18-10-12(2)3/h6-8,12,16H,5,9-11H2,1-4H3.
What are the key properties of N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine?
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine has a molecular weight of 267.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 64610295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).