(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol

C11H17ClN2O — CID 79248045

IUPAC(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2O/c1-7(2)11(6-15)14-10-4-3-8(13)5-9(10)12/h3-5,7,11,14-15H,6,13H2,1-2H3/t11-/m1/s1
InChIKeyZQXOEJAOJOMGTA-LLVKDONJSA-N
MW228.72 g/mol
LogP2.35
Rot. Bonds4

About (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol

(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol (PubChem CID 79248045) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
PubChem CID79248045
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2O/c1-7(2)11(6-15)14-10-4-3-8(13)5-9(10)12/h3-5,7,11,14-15H,6,13H2,1-2H3/t11-/m1/s1
InChIKeyZQXOEJAOJOMGTA-LLVKDONJSA-N
XLogP2.35
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol
CID 115137311
2-(4-amino-2,6-dichloroanilino)-3-methylbutan-1-ol
CID 106890570
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
2-[2-(aminomethyl)-4-chloroanilino]-3-methylbutan-1-ol
CID 79254831
4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
CID 79248207
2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
CID 43115381
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
2-[(4-amino-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 79248276
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
CID 79249961
2-chloro-1-N-[1-(5-methylfuran-2-yl)ethyl]benzene-1,4-diamine
CID 61476589
N-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol (CID 79248045) is (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1ccc(N)cc1Cl.
What is the InChIKey of (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol?
The InChIKey is ZQXOEJAOJOMGTA-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-7(2)11(6-15)14-10-4-3-8(13)5-9(10)12/h3-5,7,11,14-15H,6,13H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol?
(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol has a molecular weight of 228.72 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 79248045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).