N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine

C13H24BrNO — CID 80672552

IUPACN-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine
SMILESBrCCN(CC1CCCO1)C1CCCCC1
InChIInChI=1S/C13H24BrNO/c14-8-9-15(11-13-7-4-10-16-13)12-5-2-1-3-6-12/h12-13H,1-11H2
InChIKeyCUNWSQSREGMJSY-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.19
Rot. Bonds5

About N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine

N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine (PubChem CID 80672552) has the molecular formula C13H24BrNO and a molecular weight of 290.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine
PubChem CID80672552
Molecular FormulaC13H24BrNO
Molecular Weight290.25 g/mol
Exact Mass289.10
IUPAC NameN-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine
SMILESBrCCN(CC1CCCO1)C1CCCCC1
InChIInChI=1S/C13H24BrNO/c14-8-9-15(11-13-7-4-10-16-13)12-5-2-1-3-6-12/h12-13H,1-11H2
InChIKeyCUNWSQSREGMJSY-UHFFFAOYSA-N
XLogP3.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine?
The IUPAC name of N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine (CID 80672552) is N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine?
The canonical SMILES for N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine is BrCCN(CC1CCCO1)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine?
The InChIKey is CUNWSQSREGMJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO/c14-8-9-15(11-13-7-4-10-16-13)12-5-2-1-3-6-12/h12-13H,1-11H2.
What are the key properties of N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine?
N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine has a molecular weight of 290.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(oxolan-2-ylmethyl)cyclohexanamine is sourced from PubChem (CID 80672552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).