2-[(4-tert-butylphenyl)methyl]-2-propylazepane

C20H33N — CID 79119066

IUPAC2-[(4-tert-butylphenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ccc(C(C)(C)C)cc2)CCCCCN1
InChIInChI=1S/C20H33N/c1-5-13-20(14-7-6-8-15-21-20)16-17-9-11-18(12-10-17)19(2,3)4/h9-12,21H,5-8,13-16H2,1-4H3
InChIKeyYQNXKXRCFPSLOK-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.23
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-2-propylazepane

2-[(4-tert-butylphenyl)methyl]-2-propylazepane (PubChem CID 79119066) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-2-propylazepane
PubChem CID79119066
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name2-[(4-tert-butylphenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ccc(C(C)(C)C)cc2)CCCCCN1
InChIInChI=1S/C20H33N/c1-5-13-20(14-7-6-8-15-21-20)16-17-9-11-18(12-10-17)19(2,3)4/h9-12,21H,5-8,13-16H2,1-4H3
InChIKeyYQNXKXRCFPSLOK-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Mephentermine
CID 3677
2,3,4,5-Tetrahydro-1H-benzo(d)azepine
CID 1400243
[(4-Tert-butylphenyl)methyl](methyl)amine
CID 2396874
2-(4-Tert-butylphenyl)ethan-1-amine
CID 2735689
5-Methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]
CID 3148804
[1-Methyl-2-(4-propyl-phenyl)-ethyl]-(3-phenyl-propyl)-amine
CID 15061886
1-Methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 24773979
N-(3,3-diphenylpropyl)-2-methylpropan-2-amine
CID 44296841
1-(1-(Biphenyl-4-yl)cyclohexyl)-n-methylmethanamine
CID 53319785
Amfepentorex
CID 71877
N-Methyl-1-(4-propylphenyl)propan-2-amine
CID 204291
Phenethylamine, alpha,alpha-dimethyl-N-propyl-
CID 200033

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-propylazepane?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-propylazepane (CID 79119066) is 2-[(4-tert-butylphenyl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-2-propylazepane is CCCC1(Cc2ccc(C(C)(C)C)cc2)CCCCCN1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-2-propylazepane?
The InChIKey is YQNXKXRCFPSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-5-13-20(14-7-6-8-15-21-20)16-17-9-11-18(12-10-17)19(2,3)4/h9-12,21H,5-8,13-16H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-2-propylazepane?
2-[(4-tert-butylphenyl)methyl]-2-propylazepane has a molecular weight of 287.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-2-propylazepane is sourced from PubChem (CID 79119066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).