N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine

C18H21ClIN — CID 103214844

IUPACN-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1cc(C)ccc1C
InChIInChI=1S/C18H21ClIN/c1-4-9-21-18(14-7-8-17(20)16(19)11-14)15-10-12(2)5-6-13(15)3/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyYOKYOZQMQWPQMX-UHFFFAOYSA-N
MW413.73 g/mol
LogP5.65
Rot. Bonds5

About N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine

N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 103214844) has the molecular formula C18H21ClIN and a molecular weight of 413.73 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID103214844
Molecular FormulaC18H21ClIN
Molecular Weight413.73 g/mol
Exact Mass413.04
IUPAC NameN-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1cc(C)ccc1C
InChIInChI=1S/C18H21ClIN/c1-4-9-21-18(14-7-8-17(20)16(19)11-14)15-10-12(2)5-6-13(15)3/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyYOKYOZQMQWPQMX-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 55.65
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-[(5-chloro-2-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82883365
N-[(3-chlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496153
N-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495535
N-[(2,5-dimethylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413548
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63418754
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496133

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine (CID 103214844) is N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)c(Cl)c1)c1cc(C)ccc1C.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is YOKYOZQMQWPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClIN/c1-4-9-21-18(14-7-8-17(20)16(19)11-14)15-10-12(2)5-6-13(15)3/h5-8,10-11,18,21H,4,9H2,1-3H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 413.73 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 103214844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).