(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol

C12H20N2O — CID 115550688

IUPAC(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol
SMILESCc1cccc(N)c1N[C@H](CO)C(C)C
InChIInChI=1S/C12H20N2O/c1-8(2)11(7-15)14-12-9(3)5-4-6-10(12)13/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1
InChIKeyWQUUOATVQYYMBI-LLVKDONJSA-N
MW208.31 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol

(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol (PubChem CID 115550688) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol
PubChem CID115550688
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol
SMILESCc1cccc(N)c1N[C@H](CO)C(C)C
InChIInChI=1S/C12H20N2O/c1-8(2)11(7-15)14-12-9(3)5-4-6-10(12)13/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1
InChIKeyWQUUOATVQYYMBI-LLVKDONJSA-N
XLogP2.01
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-6-methylanilino)propane-1,3-diol
CID 115550630
2-N-(3-ethylpentan-2-yl)-3-methylbenzene-1,2-diamine
CID 115550554
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-6-methylbenzenesulfonamide
CID 79247641
3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 82668611
3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142598
(2S)-2-[(6-amino-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 80648091
2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine
CID 115550603
(2S)-2-[(3-aminoquinolin-4-yl)amino]-3-methylbutan-1-ol
CID 114982592
2-(2-amino-6-methylanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845627
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333720
2-(4-amino-2,6-dichloroanilino)-3-methylbutan-1-ol
CID 106890570
2-N-[1-(4-fluorophenyl)ethyl]-3-methylbenzene-1,2-diamine
CID 115550261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol (CID 115550688) is (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol is Cc1cccc(N)c1N[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol?
The InChIKey is WQUUOATVQYYMBI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8(2)11(7-15)14-12-9(3)5-4-6-10(12)13/h4-6,8,11,14-15H,7,13H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol?
(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol has a molecular weight of 208.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).