2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine

C18H21BrIN — CID 79431636

IUPAC2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(I)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrIN/c1-2-11-21-13-16(15-5-7-17(19)8-6-15)12-14-3-9-18(20)10-4-14/h3-10,16,21H,2,11-13H2,1H3
InChIKeyPTYFUBJPQSKVPB-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.38
Rot. Bonds7

About 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine

2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine (PubChem CID 79431636) has the molecular formula C18H21BrIN and a molecular weight of 458.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine
PubChem CID79431636
Molecular FormulaC18H21BrIN
Molecular Weight458.18 g/mol
Exact Mass456.99
IUPAC Name2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(I)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrIN/c1-2-11-21-13-16(15-5-7-17(19)8-6-15)12-14-3-9-18(20)10-4-14/h3-10,16,21H,2,11-13H2,1H3
InChIKeyPTYFUBJPQSKVPB-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-phenyl-N-propylpropan-1-amine
CID 65429859
2-(4-bromophenyl)-4-methyl-N-propylpentan-1-amine
CID 79438678
3-(4-bromophenyl)-2-methyl-N-propylpropan-1-amine
CID 62531086
3-(4-iodophenyl)-2-(2-methylphenyl)-N-propylpropan-1-amine
CID 79424302
2-(4-bromophenyl)-3-ethoxy-N-propylpropan-1-amine
CID 103984791
2-(4-bromophenyl)-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 79442314
N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43494506
2-(4-bromophenyl)-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 79438116
2-(4-bromophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 143374136
2-(4-bromophenyl)-1-(4-iodophenyl)-N-methylethanamine
CID 63526519
2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine
CID 107897173
2-(4-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79431850

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine (CID 79431636) is 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine is CCCNCC(Cc1ccc(I)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine?
The InChIKey is PTYFUBJPQSKVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrIN/c1-2-11-21-13-16(15-5-7-17(19)8-6-15)12-14-3-9-18(20)10-4-14/h3-10,16,21H,2,11-13H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine?
2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine has a molecular weight of 458.18 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-iodophenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 79431636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).