1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine

C51H80N8 — CID 158703853

IUPAC1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
SMILESCC(C)CCn1ccnc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/C10H14.2C9H13N.2C8H14N2.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-8(2)3-5-10-6-4-9-7-10;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4,6-8H,3,5H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyIHWKCLJZRAELGR-UHFFFAOYSA-N
MW805.26 g/mol
LogP12.60
Rot. Bonds13

About 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine

1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine (PubChem CID 158703853) has the molecular formula C51H80N8 and a molecular weight of 805.26 g/mol. Its IUPAC name is 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine.

Molecular Properties

Compound Name1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
PubChem CID158703853
Molecular FormulaC51H80N8
Molecular Weight805.26 g/mol
Exact Mass804.65
IUPAC Name1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
SMILESCC(C)CCn1ccnc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1
InChIInChI=1S/C10H14.2C9H13N.2C8H14N2.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-8(2)3-5-10-6-4-9-7-10;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4,6-8H,3,5H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9)
InChIKeyIHWKCLJZRAELGR-UHFFFAOYSA-N
XLogP12.60
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.26
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methylpropylbenzene);5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine
CID 159601424
1-(3-methylbutyl)pyrrole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
CID 158111642
2-(2-methylpropyl)pyrazine;bis(2-(2-methylpropyl)pyridine);3-(2-methylpropyl)pyridine;2-(2-methylpropyl)pyrimidine
CID 167613413
bis(2-methylpropylbenzene);2-(2-methylpropyl)pyrazine;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)pyrimidine;4-(2-methylpropyl)pyrimidine
CID 159695001
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)propanamide
CID 46987995
2-methyl-6-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine
CID 158328245
1-fluoro-2-(2-methylpropyl)benzene;methane;2-methylpropylbenzene;2-(2-methylpropyl)pyridine
CID 162035254
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;(2S)-2-amino-3-pyridin-3-ylpropanoic acid
CID 69091689
3-(1-methylimidazol-4-yl)-N'-(pyridin-3-ylmethyl)propanehydrazide
CID 67707532
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 97066340
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 175083689

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The IUPAC name of 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine (CID 158703853) is 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine.
What is the SMILES notation for 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The canonical SMILES for 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine is CC(C)CCn1ccnc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.
What is the InChIKey of 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
The InChIKey is IHWKCLJZRAELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N.2C8H14N2.C7H12N2/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-8(2)3-5-10-6-4-9-7-10;1-6(2)3-7-4-8-5-9-7/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;4,6-8H,3,5H2,1-2H3;4-6H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine?
1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine has a molecular weight of 805.26 g/mol, XLogP of 12.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)imidazole;1-methyl-4-(2-methylpropyl)imidazole;2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine is sourced from PubChem (CID 158703853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).