1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane

C33H69N3 — CID 161181722

IUPAC1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane
SMILESCC1CCCCN(C(C)(C)C)C1.C[C@@H]1CCCCN(C(C)(C)C)C1.C[C@H]1CCCCN(C(C)(C)C)C1
InChIInChI=1S/3C11H23N/c3*1-10-7-5-6-8-12(9-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1
InChIKeyUSNWUHVMONIHMZ-DKWNGVGWSA-N
MW507.94 g/mol
LogP8.72
Rot. Bonds

About 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane

1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane (PubChem CID 161181722) has the molecular formula C33H69N3 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane.

Molecular Properties

Compound Name1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane
PubChem CID161181722
Molecular FormulaC33H69N3
Molecular Weight507.94 g/mol
Exact Mass507.55
IUPAC Name1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane
SMILESCC1CCCCN(C(C)(C)C)C1.C[C@@H]1CCCCN(C(C)(C)C)C1.C[C@H]1CCCCN(C(C)(C)C)C1
InChIInChI=1S/3C11H23N/c3*1-10-7-5-6-8-12(9-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1
InChIKeyUSNWUHVMONIHMZ-DKWNGVGWSA-N
XLogP8.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane?
The IUPAC name of 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane (CID 161181722) is 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane.
What is the SMILES notation for 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane?
The canonical SMILES for 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane is CC1CCCCN(C(C)(C)C)C1.C[C@@H]1CCCCN(C(C)(C)C)C1.C[C@H]1CCCCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane?
The InChIKey is USNWUHVMONIHMZ-DKWNGVGWSA-N. The full InChI is InChI=1S/3C11H23N/c3*1-10-7-5-6-8-12(9-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1.
What are the key properties of 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane?
1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane has a molecular weight of 507.94 g/mol, XLogP of 8.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylazepane;(3S)-1-tert-butyl-3-methylazepane;(3R)-1-tert-butyl-3-methylazepane is sourced from PubChem (CID 161181722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).