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

C14H21BrIN — CID 114211015

IUPAC1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine
SMILESCC(C)(C)CCCC(N)c1cc(Br)ccc1I
InChIInChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(15)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyKUGCKSYEJVNUJY-UHFFFAOYSA-N
MW410.14 g/mol
LogP5.27
Rot. Bonds4

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

1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine (PubChem CID 114211015) has the molecular formula C14H21BrIN and a molecular weight of 410.14 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine
PubChem CID114211015
Molecular FormulaC14H21BrIN
Molecular Weight410.14 g/mol
Exact Mass408.99
IUPAC Name1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine
SMILESCC(C)(C)CCCC(N)c1cc(Br)ccc1I
InChIInChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(15)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyKUGCKSYEJVNUJY-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

1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
1-(2-bromo-5-iodophenyl)-5,5-dimethylhexan-1-amine
CID 114210895
1-(5-bromo-2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 115849776
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
(1S)-1-(5-bromo-2-iodophenyl)ethanamine
CID 130737837
(1R)-1-(5-bromo-2-iodophenyl)-2,2,2-trifluoroethanamine
CID 131123838
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
1-(5-bromo-2-iodophenyl)-3-chloropropan-1-ol
CID 155043896
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine (CID 114211015) is 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine is CC(C)(C)CCCC(N)c1cc(Br)ccc1I.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine?
The InChIKey is KUGCKSYEJVNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrIN/c1-14(2,3)8-4-5-13(17)11-9-10(15)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3.
What are the key properties of 1-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine?
1-(5-bromo-2-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-(5-bromo-2-iodophenyl)-5,5-dimethylhexan-1-amine is sourced from PubChem (CID 114211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).