N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine

C14H14Br2INS — CID 80535599

IUPACN-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2INS/c1-2-7-18-13(9-3-5-10(17)6-4-9)12-8-11(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3
InChIKeyCPWTYOPBMOHCOD-UHFFFAOYSA-N
MW515.05 g/mol
LogP5.97
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 80535599) has the molecular formula C14H14Br2INS and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID80535599
Molecular FormulaC14H14Br2INS
Molecular Weight515.05 g/mol
Exact Mass512.83
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H14Br2INS/c1-2-7-18-13(9-3-5-10(17)6-4-9)12-8-11(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3
InChIKeyCPWTYOPBMOHCOD-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43494506
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
CID 102827854
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81155911
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine (CID 80535599) is N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is CPWTYOPBMOHCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2INS/c1-2-7-18-13(9-3-5-10(17)6-4-9)12-8-11(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 515.05 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 80535599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).