2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol

C16H20N2OS — CID 87733405

IUPAC2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol
SMILESNc1ccc(NC(CO)C(S)Cc2ccccc2)cc1
InChIInChI=1S/C16H20N2OS/c17-13-6-8-14(9-7-13)18-15(11-19)16(20)10-12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11,17H2
InChIKeyNFEWGTRFQNBOOO-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.58
Rot. Bonds6

About 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol

2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol (PubChem CID 87733405) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol
PubChem CID87733405
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol
SMILESNc1ccc(NC(CO)C(S)Cc2ccccc2)cc1
InChIInChI=1S/C16H20N2OS/c17-13-6-8-14(9-7-13)18-15(11-19)16(20)10-12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11,17H2
InChIKeyNFEWGTRFQNBOOO-UHFFFAOYSA-N
XLogP2.58
TPSA58.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-3-phenylpropan-1-ol
CID 61049860
2-phenyl-1-(4-sulfanylanilino)ethanol
CID 143459369
2-(4-aminoanilino)octadecane-1,3-diol;dihydrochloride
CID 68816038
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023
2-anilino-3-ethylpentan-1-ol
CID 61317721
3-phenyl-2-(pyridin-4-ylamino)propan-1-ol
CID 55169769
2-(4-aminophenyl)-3-phenylpropanamide
CID 82020975
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
2-[(4-aminophenyl)methyl]propane-1,3-diol
CID 19593975
2-(4-amino-3-ethoxyanilino)-3-phenylpropan-1-ol
CID 63677132
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
2-(4-aminoanilino)-3-methoxypropan-1-ol
CID 106183923

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol?
The IUPAC name of 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol (CID 87733405) is 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol.
What is the SMILES notation for 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol?
The canonical SMILES for 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol is Nc1ccc(NC(CO)C(S)Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol?
The InChIKey is NFEWGTRFQNBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-13-6-8-14(9-7-13)18-15(11-19)16(20)10-12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11,17H2.
What are the key properties of 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol?
2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol has a molecular weight of 288.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-4-phenyl-3-sulfanylbutan-1-ol is sourced from PubChem (CID 87733405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).