N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine

C16H17BrIN — CID 43494506

IUPACN-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1ccc(I)cc1
InChIInChI=1S/C16H17BrIN/c1-2-11-19-16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10,16,19H,2,11H2,1H3
InChIKeyZCJRAHHYERBOKQ-UHFFFAOYSA-N
MW430.13 g/mol
LogP5.14
Rot. Bonds5

About N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine

N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 43494506) has the molecular formula C16H17BrIN and a molecular weight of 430.13 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID43494506
Molecular FormulaC16H17BrIN
Molecular Weight430.13 g/mol
Exact Mass428.96
IUPAC NameN-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1ccc(I)cc1
InChIInChI=1S/C16H17BrIN/c1-2-11-19-16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10,16,19H,2,11H2,1H3
InChIKeyZCJRAHHYERBOKQ-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.13
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

N-[(4-bromophenyl)-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107979789
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978
N-[(4-bromophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 43494532
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[(4-bromophenyl)-pyridin-3-ylmethyl]propan-1-amine
CID 43494512
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(4-bromophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43494486
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(2,4-dichlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 63504122
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[(2-ethylpyrazol-3-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 115858269

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine (CID 43494506) is N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is ZCJRAHHYERBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrIN/c1-2-11-19-16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10,16,19H,2,11H2,1H3.
What are the key properties of N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 430.13 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43494506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).