1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine

C14H23NOS — CID 114268788

IUPAC1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(OCCSC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-11(2)17-8-7-16-14-6-4-5-13(10-14)9-12(3)15/h4-6,10-12H,7-9,15H2,1-3H3
InChIKeyWOTVIQPIDRCLDQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.10
Rot. Bonds7

About 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine

1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine (PubChem CID 114268788) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine
PubChem CID114268788
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(OCCSC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-11(2)17-8-7-16-14-6-4-5-13(10-14)9-12(3)15/h4-6,10-12H,7-9,15H2,1-3H3
InChIKeyWOTVIQPIDRCLDQ-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.10
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

(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 112591169
1-[3-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566554
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
1-(3-pent-3-ynoxyphenyl)propan-2-amine
CID 104807762
1-[3-(methoxymethoxy)phenyl]propan-2-amine
CID 55253645
1-[3-[2-(4-methoxyphenyl)ethoxy]phenyl]propan-2-amine
CID 65445918
1-[3-(pyrimidin-2-ylmethoxy)phenyl]propan-2-amine
CID 62699214
3-[3-(2-aminopropyl)phenoxy]-N-propan-2-ylpropanamide
CID 62628251
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734
1-[3-(cyclobutylmethoxy)phenyl]propan-2-amine
CID 65459309

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine (CID 114268788) is 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine is CC(N)Cc1cccc(OCCSC(C)C)c1.
What is the InChIKey of 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine?
The InChIKey is WOTVIQPIDRCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(2)17-8-7-16-14-6-4-5-13(10-14)9-12(3)15/h4-6,10-12H,7-9,15H2,1-3H3.
What are the key properties of 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine?
1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 114268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).