1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine

C16H27NOS — CID 107748451

IUPAC1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
SMILESCCCCCSC(c1cccc(OC)c1)C(N)CC
InChIInChI=1S/C16H27NOS/c1-4-6-7-11-19-16(15(17)5-2)13-9-8-10-14(12-13)18-3/h8-10,12,15-16H,4-7,11,17H2,1-3H3
InChIKeyULJYVYYDAZWNDN-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.40
Rot. Bonds9

About 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine

1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine (PubChem CID 107748451) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
PubChem CID107748451
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
SMILESCCCCCSC(c1cccc(OC)c1)C(N)CC
InChIInChI=1S/C16H27NOS/c1-4-6-7-11-19-16(15(17)5-2)13-9-8-10-14(12-13)18-3/h8-10,12,15-16H,4-7,11,17H2,1-3H3
InChIKeyULJYVYYDAZWNDN-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 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 ≤ 54.40
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

1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019445
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-(3-methoxyphenyl)-1-(oxolan-2-ylmethylsulfanyl)butan-2-amine
CID 106494112
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene
CID 146168090
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
CID 101140559
1-butan-2-yloxy-1-(3-methoxyphenyl)butan-2-amine
CID 55018410
1-(3-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758487
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
(1R,2S)-2-amino-1-(3-methoxyphenyl)pentan-1-ol;hydrochloride
CID 66812884
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine (CID 107748451) is 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine is CCCCCSC(c1cccc(OC)c1)C(N)CC.
What is the InChIKey of 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine?
The InChIKey is ULJYVYYDAZWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-6-7-11-19-16(15(17)5-2)13-9-8-10-14(12-13)18-3/h8-10,12,15-16H,4-7,11,17H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine?
1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine is sourced from PubChem (CID 107748451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).