N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine

C16H21ClIN3 — CID 103215312

IUPACN-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1nccn1CCC
InChIInChI=1S/C16H21ClIN3/c1-3-7-19-15(12-5-6-14(18)13(17)11-12)16-20-8-10-21(16)9-4-2/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3
InChIKeyNJDPGDCICWTGEK-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.64
Rot. Bonds7

About N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine

N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine (PubChem CID 103215312) has the molecular formula C16H21ClIN3 and a molecular weight of 417.72 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
PubChem CID103215312
Molecular FormulaC16H21ClIN3
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC NameN-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1nccn1CCC
InChIInChI=1S/C16H21ClIN3/c1-3-7-19-15(12-5-6-14(18)13(17)11-12)16-20-8-10-21(16)9-4-2/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3
InChIKeyNJDPGDCICWTGEK-UHFFFAOYSA-N
XLogP4.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61318759
N-[(4-chloro-3-fluorophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 107992682
N-[(3,4-dimethylphenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61317745
(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methanol
CID 103216817
N-[(2,4-dichlorophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61319386
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
N-[(4-iodophenyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 61316520
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 103216251
N-[(2-chloro-6-fluorophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61317545
1-(3-chloro-4-iodophenyl)-2-(1-propylimidazol-2-yl)ethanol
CID 103216978
[(4-chlorophenyl)-(1-propylimidazol-2-yl)methyl]hydrazine
CID 105193319
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine (CID 103215312) is N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(I)c(Cl)c1)c1nccn1CCC.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine?
The InChIKey is NJDPGDCICWTGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN3/c1-3-7-19-15(12-5-6-14(18)13(17)11-12)16-20-8-10-21(16)9-4-2/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine?
N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine has a molecular weight of 417.72 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103215312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).