N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine

C14H17ClIN3 — CID 107608528

IUPACN-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cncn1-c1ccc(I)cc1Cl
InChIInChI=1S/C14H17ClIN3/c1-14(2,3)18-8-11-7-17-9-19(11)13-5-4-10(16)6-12(13)15/h4-7,9,18H,8H2,1-3H3
InChIKeyJAAORZBQZGBORN-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.02
Rot. Bonds3

About N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107608528) has the molecular formula C14H17ClIN3 and a molecular weight of 389.67 g/mol. Its IUPAC name is N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107608528
Molecular FormulaC14H17ClIN3
Molecular Weight389.67 g/mol
Exact Mass389.02
IUPAC NameN-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cncn1-c1ccc(I)cc1Cl
InChIInChI=1S/C14H17ClIN3/c1-14(2,3)18-8-11-7-17-9-19(11)13-5-4-10(16)6-12(13)15/h4-7,9,18H,8H2,1-3H3
InChIKeyJAAORZBQZGBORN-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.02
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-[[3-(2-chlorophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446934
[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methanamine
CID 107608533
N-[[3-(2,4-difluorophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446928
N-[[3-(2-fluoro-4-methylphenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446960
2-methyl-N-[[3-(2,4,5-trifluorophenyl)imidazol-4-yl]methyl]propan-2-amine
CID 107447022
2-methyl-N-[[3-(2,3,5-trifluorophenyl)imidazol-4-yl]methyl]propan-2-amine
CID 107447025
N-[[3-(3,5-dimethoxyphenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446904
N-[[3-(2-ethoxyphenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446918
2-methyl-N-[[3-(4-methylsulfanylphenyl)imidazol-4-yl]methyl]propan-2-amine
CID 107446913
[3-(2-chloro-4-fluorophenyl)imidazol-4-yl]methanamine
CID 114702535
N-[[3-[1-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66147536
N-[[3-(6-ethoxy-3-pyridinyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107447047

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107608528) is N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cncn1-c1ccc(I)cc1Cl.
What is the InChIKey of N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is JAAORZBQZGBORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3/c1-14(2,3)18-8-11-7-17-9-19(11)13-5-4-10(16)6-12(13)15/h4-7,9,18H,8H2,1-3H3.
What are the key properties of N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 389.67 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107608528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).