N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine

C14H19BrClNO — CID 104722830

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
SMILESCc1cc(Br)c(NC2CCOC(C)(C)C2)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-9-6-11(15)13(7-12(9)16)17-10-4-5-18-14(2,3)8-10/h6-7,10,17H,4-5,8H2,1-3H3
InChIKeyXEOFJELMBBTUGT-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.78
Rot. Bonds2

About N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine

N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine (PubChem CID 104722830) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
PubChem CID104722830
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
SMILESCc1cc(Br)c(NC2CCOC(C)(C)C2)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-9-6-11(15)13(7-12(9)16)17-10-4-5-18-14(2,3)8-10/h6-7,10,17H,4-5,8H2,1-3H3
InChIKeyXEOFJELMBBTUGT-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine
CID 114259179
3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 104722941
1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
4-chloro-1-N-(2,2-dimethyloxan-4-yl)-5-fluorobenzene-1,2-diamine
CID 83027020
3-bromo-N-(2,2-dimethyloxan-4-yl)pyridin-4-amine
CID 104777207
4-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104723006
(4R)-N-(4-chlorophenyl)-2,2-dimethyloxan-4-amine
CID 40899638
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 104722912
trans-(1R,2R)-2-(2-bromo-5-chloro-4-methylanilino)cyclopentan-1-ol
CID 102734035

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine (CID 104722830) is N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine is Cc1cc(Br)c(NC2CCOC(C)(C)C2)cc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine?
The InChIKey is XEOFJELMBBTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-9-6-11(15)13(7-12(9)16)17-10-4-5-18-14(2,3)8-10/h6-7,10,17H,4-5,8H2,1-3H3.
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine?
N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine has a molecular weight of 332.67 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 104722830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).