1-(2-chloroanilino)-2-methylbut-3-en-2-ol

C11H14ClNO — CID 13123252

IUPAC1-(2-chloroanilino)-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CNc1ccccc1Cl
InChIInChI=1S/C11H14ClNO/c1-3-11(2,14)8-13-10-7-5-4-6-9(10)12/h3-7,13-14H,1,8H2,2H3
InChIKeyLZSKRITUUNCGET-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.69
Rot. Bonds4

About 1-(2-chloroanilino)-2-methylbut-3-en-2-ol

1-(2-chloroanilino)-2-methylbut-3-en-2-ol (PubChem CID 13123252) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-(2-chloroanilino)-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(2-chloroanilino)-2-methylbut-3-en-2-ol
PubChem CID13123252
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-(2-chloroanilino)-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CNc1ccccc1Cl
InChIInChI=1S/C11H14ClNO/c1-3-11(2,14)8-13-10-7-5-4-6-9(10)12/h3-7,13-14H,1,8H2,2H3
InChIKeyLZSKRITUUNCGET-UHFFFAOYSA-N
XLogP2.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(benzylamino)-2-methylbut-3-en-2-ol
CID 11263990
(2S)-2-(2-chlorophenyl)but-3-en-2-ol
CID 46918958
1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol
CID 114492530
2-chloro-N-methylaniline;ethene
CID 142416453
1-(2-amino-3-chloroanilino)-2-methylpropan-2-ol
CID 104834636
N-(2-chlorophenyl)-2-(prop-2-enylamino)acetamide
CID 28563439
2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 703693
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
2-(2-chloroanilino)-2-methylbutan-1-ol
CID 61047731
1-[(2-chloroanilino)methyl]pyrrolidine-2,5-dione
CID 761544
(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
CID 11287323
2-chloro-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796032

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-2-methylbut-3-en-2-ol?
The IUPAC name of 1-(2-chloroanilino)-2-methylbut-3-en-2-ol (CID 13123252) is 1-(2-chloroanilino)-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-(2-chloroanilino)-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-(2-chloroanilino)-2-methylbut-3-en-2-ol is C=CC(C)(O)CNc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-2-methylbut-3-en-2-ol?
The InChIKey is LZSKRITUUNCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-11(2,14)8-13-10-7-5-4-6-9(10)12/h3-7,13-14H,1,8H2,2H3.
What are the key properties of 1-(2-chloroanilino)-2-methylbut-3-en-2-ol?
1-(2-chloroanilino)-2-methylbut-3-en-2-ol has a molecular weight of 211.69 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-2-methylbut-3-en-2-ol is sourced from PubChem (CID 13123252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).