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

C18H22IN — CID 43493977

IUPACN-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H22IN/c1-4-10-20-18(15-6-5-7-17(19)12-15)16-9-8-13(2)14(3)11-16/h5-9,11-12,18,20H,4,10H2,1-3H3
InChIKeyBLUPWIGFMYUELO-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.00
Rot. Bonds5

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

N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine (PubChem CID 43493977) has the molecular formula C18H22IN and a molecular weight of 379.29 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine
PubChem CID43493977
Molecular FormulaC18H22IN
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC NameN-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H22IN/c1-4-10-20-18(15-6-5-7-17(19)12-15)16-9-8-13(2)14(3)11-16/h5-9,11-12,18,20H,4,10H2,1-3H3
InChIKeyBLUPWIGFMYUELO-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)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978
N-[(3-iodophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794712
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 105027074
N-[(3-iodophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 63503327
N-[(4-fluoro-2-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115852372
N-[(2,6-difluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115859755
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106
N-[(3,4-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494021
N-[(3,4-dimethylphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65153418
N-[(2,3-difluorophenyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 63502473
N-[(5-fluoro-2-methoxyphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43497130

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine (CID 43493977) is N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine is CCCNC(c1cccc(I)c1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The InChIKey is BLUPWIGFMYUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN/c1-4-10-20-18(15-6-5-7-17(19)12-15)16-9-8-13(2)14(3)11-16/h5-9,11-12,18,20H,4,10H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
N-[(3,4-dimethylphenyl)-(3-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)-(3-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43493977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).