3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol

C13H21ClN2O — CID 65338206

IUPAC3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)C(C)(C)O
InChIInChI=1S/C13H21ClN2O/c1-9(13(2,3)17)15-10-6-7-12(16(4)5)11(14)8-10/h6-9,15,17H,1-5H3
InChIKeyWVTZWAJZAXHJAA-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.98
Rot. Bonds4

About 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol

3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol (PubChem CID 65338206) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
PubChem CID65338206
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)C(C)(C)O
InChIInChI=1S/C13H21ClN2O/c1-9(13(2,3)17)15-10-6-7-12(16(4)5)11(14)8-10/h6-9,15,17H,1-5H3
InChIKeyWVTZWAJZAXHJAA-UHFFFAOYSA-N
XLogP2.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichloroanilino)-2-methylbutan-2-ol
CID 65333174
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
N-[2-chloro-4-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methanesulfonamide
CID 65337880
2-chloro-4-N-[1-(2,5-dichlorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450910
2-chloro-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-N-methylbenzamide
CID 65337999
2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
CID 64631374
4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 60935121
2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450867
2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
5-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylphenol
CID 107700569
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111926374

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol?
The IUPAC name of 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol (CID 65338206) is 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol?
The canonical SMILES for 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol is CC(Nc1ccc(N(C)C)c(Cl)c1)C(C)(C)O.
What is the InChIKey of 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol?
The InChIKey is WVTZWAJZAXHJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9(13(2,3)17)15-10-6-7-12(16(4)5)11(14)8-10/h6-9,15,17H,1-5H3.
What are the key properties of 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol?
3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol has a molecular weight of 256.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol is sourced from PubChem (CID 65338206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).