1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine

C13H15ClIN3 — CID 103216419

IUPAC1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
SMILESCn1ccnc1CCC(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-18-7-6-17-13(18)5-4-12(16)9-2-3-11(15)10(14)8-9/h2-3,6-8,12H,4-5,16H2,1H3
InChIKeyKLWQIDBXDIKBDR-UHFFFAOYSA-N
MW375.64 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine

1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine (PubChem CID 103216419) has the molecular formula C13H15ClIN3 and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
PubChem CID103216419
Molecular FormulaC13H15ClIN3
Molecular Weight375.64 g/mol
Exact Mass375.00
IUPAC Name1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
SMILESCn1ccnc1CCC(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3/c1-18-7-6-17-13(18)5-4-12(16)9-2-3-11(15)10(14)8-9/h2-3,6-8,12H,4-5,16H2,1H3
InChIKeyKLWQIDBXDIKBDR-UHFFFAOYSA-N
XLogP3.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.64
LogP ≤ 53.31
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

1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 103217155
1-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529915
1-(3-fluoro-4-methylphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529940
3-(1-methylimidazol-2-yl)-1-phenylpropan-1-amine
CID 64503955
1-(3-chloro-4,5-dimethoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114530018
1-(4-ethylsulfanylphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 106848552
[1-(3-chloro-4-methylphenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340350
3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 105049951
[1-(4-bromo-3-chlorophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340362
1-(4-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 107994332
1-(3,4-dichlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-amine
CID 114530092
[1-(4-iodophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340426

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine (CID 103216419) is 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine is Cn1ccnc1CCC(N)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine?
The InChIKey is KLWQIDBXDIKBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3/c1-18-7-6-17-13(18)5-4-12(16)9-2-3-11(15)10(14)8-9/h2-3,6-8,12H,4-5,16H2,1H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine?
1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine has a molecular weight of 375.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 103216419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).