1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine

C33H69N3 — CID 144923715

IUPAC1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)C1
InChIInChI=1S/C12H25N.C11H23N.C10H21N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4/h10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyXXCOLCZYGPVZAX-UHFFFAOYSA-N
MW507.94 g/mol
LogP8.29
Rot. Bonds6

About 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine

1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine (PubChem CID 144923715) has the molecular formula C33H69N3 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
PubChem CID144923715
Molecular FormulaC33H69N3
Molecular Weight507.94 g/mol
Exact Mass507.55
IUPAC Name1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)C1
InChIInChI=1S/C12H25N.C11H23N.C10H21N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4/h10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3
InChIKeyXXCOLCZYGPVZAX-UHFFFAOYSA-N
XLogP8.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine?
The IUPAC name of 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine (CID 144923715) is 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine is CC(C)C1CCCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCN(C(C)C)C1.
What is the InChIKey of 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine?
The InChIKey is XXCOLCZYGPVZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.C11H23N.C10H21N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4/h10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine?
1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine has a molecular weight of 507.94 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 144923715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).