1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine

C21H42N2 — CID 123502462

IUPAC1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine
SMILESCC1(C)CCCCCCCCC(N2CCC(N)CC(C)(C)C2)C1
InChIInChI=1S/C21H42N2/c1-20(2)13-10-8-6-5-7-9-11-19(16-20)23-14-12-18(22)15-21(3,4)17-23/h18-19H,5-17,22H2,1-4H3
InChIKeyABWGIEDDMZRQFD-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.36
Rot. Bonds1

About 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine

1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine (PubChem CID 123502462) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine
PubChem CID123502462
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine
SMILESCC1(C)CCCCCCCCC(N2CCC(N)CC(C)(C)C2)C1
InChIInChI=1S/C21H42N2/c1-20(2)13-10-8-6-5-7-9-11-19(16-20)23-14-12-18(22)15-21(3,4)17-23/h18-19H,5-17,22H2,1-4H3
InChIKeyABWGIEDDMZRQFD-UHFFFAOYSA-N
XLogP5.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine?
The IUPAC name of 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine (CID 123502462) is 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine.
What is the SMILES notation for 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine?
The canonical SMILES for 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine is CC1(C)CCCCCCCCC(N2CCC(N)CC(C)(C)C2)C1.
What is the InChIKey of 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine?
The InChIKey is ABWGIEDDMZRQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-20(2)13-10-8-6-5-7-9-11-19(16-20)23-14-12-18(22)15-21(3,4)17-23/h18-19H,5-17,22H2,1-4H3.
What are the key properties of 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine?
1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine has a molecular weight of 322.58 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcycloundecyl)-6,6-dimethylazepan-4-amine is sourced from PubChem (CID 123502462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).