1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine

C14H21BrIN — CID 114027050

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

About 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine

1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 114027050) has the molecular formula C14H21BrIN and a molecular weight of 410.14 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID114027050
Molecular FormulaC14H21BrIN
Molecular Weight410.14 g/mol
Exact Mass408.99
IUPAC Name1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(I)ccc1Br)C(C)(C)C
InChIInChI=1S/C14H21BrIN/c1-5-8-17-13(14(2,3)4)11-9-10(16)6-7-12(11)15/h6-7,9,13,17H,5,8H2,1-4H3
InChIKeyJONPRBOMTOKHGS-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.14
LogP ≤ 55.14
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-(2,5-dimethylphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496106
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
1-(2,5-dimethylthiophen-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496846
(1S)-1-(2-bromo-5-iodophenyl)propan-1-amine
CID 130713970
1-(2-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 63419715
1-(2,5-dimethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43495216
1-(3-chloro-4-pyridinyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 105146058
2,2-dimethyl-N-propyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
CID 63413587
2-bromo-N-ethyl-5-iodoaniline
CID 130498441
1-(3-fluoro-5-methylphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 79703432
1-(2,5-dibromo-4-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 81473129
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine (CID 114027050) is 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine is CCCNC(c1cc(I)ccc1Br)C(C)(C)C.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is JONPRBOMTOKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrIN/c1-5-8-17-13(14(2,3)4)11-9-10(16)6-7-12(11)15/h6-7,9,13,17H,5,8H2,1-4H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
1-(2-bromo-5-iodophenyl)-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 410.14 g/mol, XLogP of 5.14, 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)-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 114027050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).