N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine

C13H17BrINO — CID 114259179

IUPACN-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(Nc2ccc(I)cc2Br)CCO1
InChIInChI=1S/C13H17BrINO/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3
InChIKeyWEQWHSJZDPQKNJ-UHFFFAOYSA-N
MW410.09 g/mol
LogP4.42
Rot. Bonds2

About N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine

N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine (PubChem CID 114259179) has the molecular formula C13H17BrINO and a molecular weight of 410.09 g/mol. Its IUPAC name is N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine
PubChem CID114259179
Molecular FormulaC13H17BrINO
Molecular Weight410.09 g/mol
Exact Mass408.95
IUPAC NameN-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(Nc2ccc(I)cc2Br)CCO1
InChIInChI=1S/C13H17BrINO/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3
InChIKeyWEQWHSJZDPQKNJ-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.09
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2,2-dimethyloxan-4-yl)pyridin-4-amine
CID 104777207
1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
CID 83027343
N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
CID 104722830
1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
4-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
3-amino-4-[(2,2-dimethyloxan-4-yl)amino]benzenesulfonamide
CID 83027581
N-(2,2-dimethyloxan-4-yl)pyridin-4-amine
CID 83028490
N-(2-bromo-6-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 107598228
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446
1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 83026930
N-[1-(4-iodophenyl)ethyl]-2,2-dimethyloxan-4-amine
CID 83032780

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine?
The IUPAC name of N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine (CID 114259179) is N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine is CC1(C)CC(Nc2ccc(I)cc2Br)CCO1.
What is the InChIKey of N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine?
The InChIKey is WEQWHSJZDPQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrINO/c1-13(2)8-10(5-6-17-13)16-12-4-3-9(15)7-11(12)14/h3-4,7,10,16H,5-6,8H2,1-2H3.
What are the key properties of N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine?
N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine has a molecular weight of 410.09 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 114259179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).