1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol

C15H25NO2S — CID 107264416

IUPAC1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1cccc(C(C)N)c1
InChIInChI=1S/C15H25NO2S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,12,14,17H,3-4,8,10-11,16H2,1-2H3
InChIKeyVEXVEKJBHMCUOA-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.98
Rot. Bonds9

About 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol

1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol (PubChem CID 107264416) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
PubChem CID107264416
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1cccc(C(C)N)c1
InChIInChI=1S/C15H25NO2S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,12,14,17H,3-4,8,10-11,16H2,1-2H3
InChIKeyVEXVEKJBHMCUOA-UHFFFAOYSA-N
XLogP2.98
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol
CID 64660519
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
1-[3-(1-hydroxyethyl)phenyl]sulfanyl-3-propan-2-yloxypropan-2-ol
CID 64665099
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol (CID 107264416) is 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol is CCCCOCC(O)CSc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol?
The InChIKey is VEXVEKJBHMCUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-3-4-8-18-10-14(17)11-19-15-7-5-6-13(9-15)12(2)16/h5-7,9,12,14,17H,3-4,8,10-11,16H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol?
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol has a molecular weight of 283.44 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol is sourced from PubChem (CID 107264416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).