1-(3-phenylmethoxypropylsulfinyl)propan-2-amine

C13H21NO2S — CID 130588791

IUPAC1-(3-phenylmethoxypropylsulfinyl)propan-2-amine
SMILESCC(N)CS(=O)CCCOCc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-12(14)11-17(15)9-5-8-16-10-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyPEZPDQOFMLTQQP-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.69
Rot. Bonds8

About 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine

1-(3-phenylmethoxypropylsulfinyl)propan-2-amine (PubChem CID 130588791) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-phenylmethoxypropylsulfinyl)propan-2-amine
PubChem CID130588791
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(3-phenylmethoxypropylsulfinyl)propan-2-amine
SMILESCC(N)CS(=O)CCCOCc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-12(14)11-17(15)9-5-8-16-10-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyPEZPDQOFMLTQQP-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.69
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-(2-phenylethylsulfinyl)propan-2-amine
CID 81188268
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
lithium;butoxymethylbenzene;hydride
CID 175482454
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
3-amino-2-methyl-N-(3-phenylmethoxypropyl)propanamide
CID 62670890
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
CID 130536966
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine?
The IUPAC name of 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine (CID 130588791) is 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine.
What is the SMILES notation for 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine?
The canonical SMILES for 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine is CC(N)CS(=O)CCCOCc1ccccc1.
What is the InChIKey of 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine?
The InChIKey is PEZPDQOFMLTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-12(14)11-17(15)9-5-8-16-10-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3.
What are the key properties of 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine?
1-(3-phenylmethoxypropylsulfinyl)propan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxypropylsulfinyl)propan-2-amine is sourced from PubChem (CID 130588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).