N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine

C18H22IN — CID 43493978

IUPACN-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H22IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h5-10,12,18,20H,4,11H2,1-3H3
InChIKeyAQVLGUMFXOQFPH-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.00
Rot. Bonds5

About N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine

N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 43493978) has the molecular formula C18H22IN and a molecular weight of 379.29 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID43493978
Molecular FormulaC18H22IN
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC NameN-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H22IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h5-10,12,18,20H,4,11H2,1-3H3
InChIKeyAQVLGUMFXOQFPH-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 55.00
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-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43493977
N-[(3,4-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494021
N-[(4-bromophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43494506
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106
N-[(4-fluoro-3-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 60929622
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
N-[(3,4-dimethylphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65153418
N-[(3-fluoro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413566
N-[(4-fluoro-3-methylphenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 79721561
N-[(3,4-dimethylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43488020
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
CID 80604825

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine (CID 43493978) is N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is AQVLGUMFXOQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN/c1-4-11-20-18(15-7-9-17(19)10-8-15)16-6-5-13(2)14(3)12-16/h5-10,12,18,20H,4,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 379.29 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43493978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).