6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine

C13H26ClNO — CID 62227644

IUPAC6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine
SMILESCCN(CCCCCCCl)CC1CCCO1
InChIInChI=1S/C13H26ClNO/c1-2-15(10-6-4-3-5-9-14)12-13-8-7-11-16-13/h13H,2-12H2,1H3
InChIKeyBHTHNANXBJSKKH-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.29
Rot. Bonds9

About 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine

6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine (PubChem CID 62227644) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine
PubChem CID62227644
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine
SMILESCCN(CCCCCCCl)CC1CCCO1
InChIInChI=1S/C13H26ClNO/c1-2-15(10-6-4-3-5-9-14)12-13-8-7-11-16-13/h13H,2-12H2,1H3
InChIKeyBHTHNANXBJSKKH-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine?
The IUPAC name of 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine (CID 62227644) is 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine?
The canonical SMILES for 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine is CCN(CCCCCCCl)CC1CCCO1.
What is the InChIKey of 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine?
The InChIKey is BHTHNANXBJSKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-2-15(10-6-4-3-5-9-14)12-13-8-7-11-16-13/h13H,2-12H2,1H3.
What are the key properties of 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine?
6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine has a molecular weight of 247.81 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 62227644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).