4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane

C14H25N3 — CID 131906720

IUPAC4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane
SMILESCC(C)(C)C1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C14H25N3/c1-14(2,3)12-5-4-9-17(10-6-12)11-13-15-7-8-16-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyCVKGXEUHVXZXHR-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.06
Rot. Bonds2

About 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane

4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane (PubChem CID 131906720) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane.

Molecular Properties

Compound Name4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane
PubChem CID131906720
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane
SMILESCC(C)(C)C1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C14H25N3/c1-14(2,3)12-5-4-9-17(10-6-12)11-13-15-7-8-16-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyCVKGXEUHVXZXHR-UHFFFAOYSA-N
XLogP3.06
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
CID 72887253
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
N-(1H-imidazol-2-ylmethyl)-1-propylazepan-4-amine
CID 65078294
2-tert-butyl-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615701
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 122137115
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]pyridine
CID 95816983
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309
5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103998331
2-cyclopropyl-N-(1H-imidazol-2-ylmethyl)propan-2-amine
CID 103700134
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]-6-methylpyridine
CID 110095075

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane?
The IUPAC name of 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane (CID 131906720) is 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane.
What is the SMILES notation for 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane?
The canonical SMILES for 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane is CC(C)(C)C1CCCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane?
The InChIKey is CVKGXEUHVXZXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-14(2,3)12-5-4-9-17(10-6-12)11-13-15-7-8-16-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane?
4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane has a molecular weight of 235.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane is sourced from PubChem (CID 131906720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).