1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane

C23H39N — CID 3053269

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CCC(C)(C)CC(C)C1
InChIInChI=1S/C23H39N/c1-18(14-20-8-10-21(11-9-20)22(3,4)5)16-24-13-12-23(6,7)15-19(2)17-24/h8-11,18-19H,12-17H2,1-7H3
InChIKeyAHHSZAVXRRLWGL-UHFFFAOYSA-N
MW329.57 g/mol
LogP5.92
Rot. Bonds4

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane (PubChem CID 3053269) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
PubChem CID3053269
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CCC(C)(C)CC(C)C1
InChIInChI=1S/C23H39N/c1-18(14-20-8-10-21(11-9-20)22(3,4)5)16-24-13-12-23(6,7)15-19(2)17-24/h8-11,18-19H,12-17H2,1-7H3
InChIKeyAHHSZAVXRRLWGL-UHFFFAOYSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane (CID 3053269) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane is CC(Cc1ccc(C(C)(C)C)cc1)CN1CCC(C)(C)CC(C)C1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane?
The InChIKey is AHHSZAVXRRLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-18(14-20-8-10-21(11-9-20)22(3,4)5)16-24-13-12-23(6,7)15-19(2)17-24/h8-11,18-19H,12-17H2,1-7H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane has a molecular weight of 329.57 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane is sourced from PubChem (CID 3053269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).