2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine

C14H23NOS — CID 114335103

IUPAC2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
SMILESCC(C)(N)CS(=O)CCCCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-14(2,15)12-17(16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3
InChIKeyUIMLHGPGBMMJOZ-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.50
Rot. Bonds7

About 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine

2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine (PubChem CID 114335103) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
PubChem CID114335103
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
SMILESCC(C)(N)CS(=O)CCCCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-14(2,15)12-17(16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3
InChIKeyUIMLHGPGBMMJOZ-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
2-[(R)-4-phenylbutylsulfinyl]acetic acid
CID 124595116
4-phenylbutylbenzene
CID 141301927
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
CID 114333818
2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine
CID 81201119
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1-methyl-2-(3-phenylpropylsulfinylmethyl)benzene
CID 91641452
27,27-dimethyloctacosylbenzene
CID 140589361
2-methyl-2-(4-phenylbutoxy)propan-1-amine
CID 114332862
2-amino-2-methyl-N-(5-phenylpentyl)propanamide
CID 119317062
2-methyl-6-phenylhexan-2-ol
CID 12716611

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine?
The IUPAC name of 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine (CID 114335103) is 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine?
The canonical SMILES for 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine is CC(C)(N)CS(=O)CCCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine?
The InChIKey is UIMLHGPGBMMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,15)12-17(16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3.
What are the key properties of 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine?
2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine is sourced from PubChem (CID 114335103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).