1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine

C16H21Cl2N3 — CID 114703180

IUPAC1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1cncn1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3/c1-11(2)7-15(19)16-9-20-10-21(16)6-5-12-3-4-13(17)8-14(12)18/h3-4,8-11,15H,5-7,19H2,1-2H3
InChIKeyGPLBRGRPNIJLBZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine

1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine (PubChem CID 114703180) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
PubChem CID114703180
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC Name1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1cncn1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3/c1-11(2)7-15(19)16-9-20-10-21(16)6-5-12-3-4-13(17)8-14(12)18/h3-4,8-11,15H,5-7,19H2,1-2H3
InChIKeyGPLBRGRPNIJLBZ-UHFFFAOYSA-N
XLogP4.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,4-dichlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114702775
N-[[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]propan-2-amine
CID 66146288
3-methyl-1-[3-(2-methylsulfinylethyl)imidazol-4-yl]butan-1-amine
CID 114707663
1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 114707899
3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
CID 114706133
2-(2,4-dichlorophenyl)-1-(3-ethylimidazol-4-yl)ethanol
CID 66134128
2-(2,4-dichlorophenyl)-1-(3-methylimidazol-4-yl)ethanol
CID 66116714
1-[3-(2-chlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114703387
N-[[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66146075
1-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 114707725
1-[3-(2-cyclopropylpropyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114707362
3-[5-(1-amino-3-methylbutyl)imidazol-1-yl]-N-tert-butylpropanamide
CID 114707206

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine (CID 114703180) is 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1cncn1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The InChIKey is GPLBRGRPNIJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-11(2)7-15(19)16-9-20-10-21(16)6-5-12-3-4-13(17)8-14(12)18/h3-4,8-11,15H,5-7,19H2,1-2H3.
What are the key properties of 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine has a molecular weight of 326.27 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 114703180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).