3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol

C12H17ClN2O — CID 114628645

IUPAC3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6,14H2,1-2H3
InChIKeyZXEYCYYNIMVHEP-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.49
Rot. Bonds2

About 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol

3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 114628645) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID114628645
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6,14H2,1-2H3
InChIKeyZXEYCYYNIMVHEP-UHFFFAOYSA-N
XLogP2.49
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.49
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

3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633652
3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114629876
3-(2-amino-5-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628781
3-(2-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628604
3-(3,4-diaminoanilino)-2,2-dimethylcyclobutan-1-ol
CID 106751240
2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
CID 79860993
3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 104722941
4-amino-2,6-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628394
3-(3,5-dichloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633168
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
3-(2,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633155
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628697

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol (CID 114628645) is 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc(N)cc1Cl.
What is the InChIKey of 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is ZXEYCYYNIMVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-12(2)10(6-11(12)16)15-9-4-3-7(14)5-8(9)13/h3-5,10-11,15-16H,6,14H2,1-2H3.
What are the key properties of 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol?
3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 240.73 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114628645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).