N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine

C16H27NOS — CID 64614917

IUPACN-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCCCSCc1cc(CNC(C)(C)C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-6-9-19-12-14-10-13(7-8-15(14)18-5)11-17-16(2,3)4/h7-8,10,17H,6,9,11-12H2,1-5H3
InChIKeyPEZOXMWCTMIPIZ-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.23
Rot. Bonds7

About N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 64614917) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID64614917
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCCCSCc1cc(CNC(C)(C)C)ccc1OC
InChIInChI=1S/C16H27NOS/c1-6-9-19-12-14-10-13(7-8-15(14)18-5)11-17-16(2,3)4/h7-8,10,17H,6,9,11-12H2,1-5H3
InChIKeyPEZOXMWCTMIPIZ-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
N-[[3-(1H-imidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 107783917
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
N-[(3-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107890983
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine (CID 64614917) is N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine is CCCSCc1cc(CNC(C)(C)C)ccc1OC.
What is the InChIKey of N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is PEZOXMWCTMIPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-9-19-12-14-10-13(7-8-15(14)18-5)11-17-16(2,3)4/h7-8,10,17H,6,9,11-12H2,1-5H3.
What are the key properties of N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 64614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).