[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium

C13H27N2O+ — CID 20608665

IUPAC[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium
SMILESCC(C)(C)C1CCC(NC(=O)CC[NH3+])CC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)10-4-6-11(7-5-10)15-12(16)8-9-14/h10-11H,4-9,14H2,1-3H3,(H,15,16)/p+1
InChIKeyCBKPLWFXJFYJBT-UHFFFAOYSA-O
MW227.37 g/mol
LogP1.34
Rot. Bonds3

About [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium

[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium (PubChem CID 20608665) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium.

Molecular Properties

Compound Name[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium
PubChem CID20608665
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Name[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium
SMILESCC(C)(C)C1CCC(NC(=O)CC[NH3+])CC1
InChIInChI=1S/C13H26N2O/c1-13(2,3)10-4-6-11(7-5-10)15-12(16)8-9-14/h10-11H,4-9,14H2,1-3H3,(H,15,16)/p+1
InChIKeyCBKPLWFXJFYJBT-UHFFFAOYSA-O
XLogP1.34
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium?
The IUPAC name of [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium (CID 20608665) is [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium.
What is the SMILES notation for [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium?
The canonical SMILES for [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium is CC(C)(C)C1CCC(NC(=O)CC[NH3+])CC1.
What is the InChIKey of [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium?
The InChIKey is CBKPLWFXJFYJBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O/c1-13(2,3)10-4-6-11(7-5-10)15-12(16)8-9-14/h10-11H,4-9,14H2,1-3H3,(H,15,16)/p+1.
What are the key properties of [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium?
[3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium has a molecular weight of 227.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-tert-butylcyclohexyl)amino]-3-oxopropyl]azanium is sourced from PubChem (CID 20608665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).