1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione

C17H30N2O2 — CID 43519473

IUPAC1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione
SMILESCC(C)(C)C1CCC(CN)C(N2C(=O)CCCCC2=O)C1
InChIInChI=1S/C17H30N2O2/c1-17(2,3)13-9-8-12(11-18)14(10-13)19-15(20)6-4-5-7-16(19)21/h12-14H,4-11,18H2,1-3H3
InChIKeyWXCMRANDPHKSDF-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.71
Rot. Bonds2

About 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione

1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione (PubChem CID 43519473) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione
PubChem CID43519473
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione
SMILESCC(C)(C)C1CCC(CN)C(N2C(=O)CCCCC2=O)C1
InChIInChI=1S/C17H30N2O2/c1-17(2,3)13-9-8-12(11-18)14(10-13)19-15(20)6-4-5-7-16(19)21/h12-14H,4-11,18H2,1-3H3
InChIKeyWXCMRANDPHKSDF-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione (CID 43519473) is 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione is CC(C)(C)C1CCC(CN)C(N2C(=O)CCCCC2=O)C1.
What is the InChIKey of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione?
The InChIKey is WXCMRANDPHKSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-17(2,3)13-9-8-12(11-18)14(10-13)19-15(20)6-4-5-7-16(19)21/h12-14H,4-11,18H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione?
1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione has a molecular weight of 294.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-tert-butylcyclohexyl]azepane-2,7-dione is sourced from PubChem (CID 43519473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).