4-(3-phenoxypropylsulfonyl)butan-2-amine

C13H21NO3S — CID 81193496

IUPAC4-(3-phenoxypropylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C13H21NO3S/c1-12(14)8-11-18(15,16)10-5-9-17-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyHYYMQJOVRWNOQE-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.61
Rot. Bonds8

About 4-(3-phenoxypropylsulfonyl)butan-2-amine

4-(3-phenoxypropylsulfonyl)butan-2-amine (PubChem CID 81193496) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(3-phenoxypropylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-phenoxypropylsulfonyl)butan-2-amine
PubChem CID81193496
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-(3-phenoxypropylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C13H21NO3S/c1-12(14)8-11-18(15,16)10-5-9-17-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyHYYMQJOVRWNOQE-UHFFFAOYSA-N
XLogP1.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-phenoxypropylsulfonyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine
CID 81193839
2-methyl-1-(2-phenoxyethylsulfonyl)propan-2-amine
CID 81188680
6-methylsulfonyl-1-phenoxyhexan-3-amine
CID 63192307
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
2-methyl-3-(2-phenoxyethylsulfonyl)propan-1-amine
CID 81202614
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
2-phenoxyethanesulfonamide
CID 54595861

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenoxypropylsulfonyl)butan-2-amine?
The IUPAC name of 4-(3-phenoxypropylsulfonyl)butan-2-amine (CID 81193496) is 4-(3-phenoxypropylsulfonyl)butan-2-amine.
What is the SMILES notation for 4-(3-phenoxypropylsulfonyl)butan-2-amine?
The canonical SMILES for 4-(3-phenoxypropylsulfonyl)butan-2-amine is CC(N)CCS(=O)(=O)CCCOc1ccccc1.
What is the InChIKey of 4-(3-phenoxypropylsulfonyl)butan-2-amine?
The InChIKey is HYYMQJOVRWNOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-12(14)8-11-18(15,16)10-5-9-17-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3.
What are the key properties of 4-(3-phenoxypropylsulfonyl)butan-2-amine?
4-(3-phenoxypropylsulfonyl)butan-2-amine has a molecular weight of 271.38 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenoxypropylsulfonyl)butan-2-amine is sourced from PubChem (CID 81193496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).