1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane

C33H69N3 — CID 158227946

IUPAC1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane
SMILESCC1CCCN(C(C)(C)C)CC1.C[C@@H]1CCCN(C(C)(C)C)CC1.C[C@H]1CCCN(C(C)(C)C)CC1
InChIInChI=1S/3C11H23N/c3*1-10-6-5-8-12(9-7-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1
InChIKeyGEANFRJDCRNFQD-DKWNGVGWSA-N
MW507.94 g/mol
LogP8.72
Rot. Bonds

About 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane

1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane (PubChem CID 158227946) has the molecular formula C33H69N3 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane.

Molecular Properties

Compound Name1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane
PubChem CID158227946
Molecular FormulaC33H69N3
Molecular Weight507.94 g/mol
Exact Mass507.55
IUPAC Name1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane
SMILESCC1CCCN(C(C)(C)C)CC1.C[C@@H]1CCCN(C(C)(C)C)CC1.C[C@H]1CCCN(C(C)(C)C)CC1
InChIInChI=1S/3C11H23N/c3*1-10-6-5-8-12(9-7-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1
InChIKeyGEANFRJDCRNFQD-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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Related Compounds

1-[4-(Azepan-1-yl)-2-methylbutyl]azepane
CID 15474179
1-[1-(1-Tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane
CID 135275016
2,3,4,5-Tetramethyl-7-azoniaspiro[6.6]tridecane
CID 89887288
4-Methyl-7-azoniaspiro[6.6]tridecane
CID 89887309
3,4,5,6-Tetramethyl-7-azoniaspiro[6.6]tridecane
CID 89887350
3,5-Dimethyl-7-azoniaspiro[6.6]tridecane
CID 121380526
2,2,7,7-Tetramethyl-1-pentyl-4-[5-(2,2,7,7-tetramethyl-1-pentylazepan-4-yl)pentan-2-yl]azepane
CID 122414899
1,2-Di(propan-2-yl)-4-[2-(1-propan-2-ylazepan-2-yl)propyl]azepane
CID 130314651
(4S,5R)-1-[2-[(3R)-1,3-dimethylazepan-4-yl]ethyl]-4,5-dimethylazepane
CID 134603092
4-[2-(1-Ethylazepan-2-yl)propyl]-1,2-di(propan-2-yl)azepane
CID 137482059
1-tert-butyl-2-methyl-5-[2-methyl-2-[(2S)-2-methylazepan-1-yl]propyl]azepane
CID 138581038
1-tert-butyl-3-methyl-5-[2-methyl-2-[(3S)-3-methylazepan-1-yl]propyl]azepane
CID 138581073

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane?
The IUPAC name of 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane (CID 158227946) is 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane.
What is the SMILES notation for 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane?
The canonical SMILES for 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane is CC1CCCN(C(C)(C)C)CC1.C[C@@H]1CCCN(C(C)(C)C)CC1.C[C@H]1CCCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane?
The InChIKey is GEANFRJDCRNFQD-DKWNGVGWSA-N. The full InChI is InChI=1S/3C11H23N/c3*1-10-6-5-8-12(9-7-10)11(2,3)4/h3*10H,5-9H2,1-4H3/t2*10-;/m10./s1.
What are the key properties of 1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane?
1-tert-butyl-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-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-4-methylazepane;(4S)-1-tert-butyl-4-methylazepane;(4R)-1-tert-butyl-4-methylazepane is sourced from PubChem (CID 158227946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).