(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol

C13H21NS — CID 129045615

IUPAC(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol
SMILESCCCCN[C@H](C)[C@H](S)c1ccccc1
InChIInChI=1S/C13H21NS/c1-3-4-10-14-11(2)13(15)12-8-6-5-7-9-12/h5-9,11,13-15H,3-4,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyNAHKAPOPSRMJMB-YPMHNXCESA-N
MW223.39 g/mol
LogP3.44
Rot. Bonds6

About (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol

(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol (PubChem CID 129045615) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol.

Molecular Properties

Compound Name(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol
PubChem CID129045615
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol
SMILESCCCCN[C@H](C)[C@H](S)c1ccccc1
InChIInChI=1S/C13H21NS/c1-3-4-10-14-11(2)13(15)12-8-6-5-7-9-12/h5-9,11,13-15H,3-4,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyNAHKAPOPSRMJMB-YPMHNXCESA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
N-[phenyl(phosphanyl)methyl]butan-1-amine
CID 176995195
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
3-phenyl-N-propylpentan-2-amine
CID 66438754
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
N-benzhydryldecan-1-amine
CID 57251579
N-benzhydryloctan-1-amine;hydrate
CID 173441566
N-benzhydrylhexan-1-amine;hydrate
CID 173442267
N-benzhydrylhexan-1-amine;hydrochloride
CID 173426900
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
N-benzhydryldecan-1-amine;hydrochloride
CID 173427301
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol?
The IUPAC name of (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol (CID 129045615) is (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol.
What is the SMILES notation for (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol?
The canonical SMILES for (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol is CCCCN[C@H](C)[C@H](S)c1ccccc1.
What is the InChIKey of (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol?
The InChIKey is NAHKAPOPSRMJMB-YPMHNXCESA-N. The full InChI is InChI=1S/C13H21NS/c1-3-4-10-14-11(2)13(15)12-8-6-5-7-9-12/h5-9,11,13-15H,3-4,10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol?
(1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol has a molecular weight of 223.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(butylamino)-1-phenylpropane-1-thiol is sourced from PubChem (CID 129045615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).