1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine

C14H21BrIN — CID 114210895

IUPAC1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine
SMILESCC(C)(C)CCCC(N)c1cc(I)ccc1Br
InChIInChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(16)6-7-12(11)15/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyVUEIZJJUSNQXBK-UHFFFAOYSA-N
MW410.14 g/mol
LogP5.27
Rot. Bonds4

About 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine

1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine (PubChem CID 114210895) has the molecular formula C14H21BrIN and a molecular weight of 410.14 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine
PubChem CID114210895
Molecular FormulaC14H21BrIN
Molecular Weight410.14 g/mol
Exact Mass408.99
IUPAC Name1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine
SMILESCC(C)(C)CCCC(N)c1cc(I)ccc1Br
InChIInChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(16)6-7-12(11)15/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyVUEIZJJUSNQXBK-UHFFFAOYSA-N
XLogP5.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.14
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-5-iodophenyl)propan-1-amine
CID 130713970
1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine
CID 114211015
1-(2-bromo-5-fluorophenyl)-4,4-dimethylpentan-1-amine
CID 115850151
1-(2-bromo-5-iodophenyl)-5,5,5-trifluoropentan-1-ol
CID 114027276
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
CID 130000376
(1R)-1-(2-bromo-5-iodophenyl)-2-methylpropan-1-amine
CID 130883143
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161
(4R)-4-amino-4-(2-fluoro-5-iodophenyl)butan-1-ol;hydrochloride
CID 171216213
1-(4-iodophenyl)-4,4-dimethylpentan-1-amine
CID 112630998
1-(2-bromo-5-iodophenyl)-2-(2-fluorophenyl)ethanamine
CID 114026947

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine (CID 114210895) is 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine is CC(C)(C)CCCC(N)c1cc(I)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine?
The InChIKey is VUEIZJJUSNQXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(16)6-7-12(11)15/h6-7,9,13H,4-5,8,17H2,1-3H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine?
1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine has a molecular weight of 410.14 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine is sourced from PubChem (CID 114210895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).