2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol

C9H20ClNO2 — CID 155087851

IUPAC2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol
SMILESCC(C)CCOCCNC(O)CCl
InChIInChI=1S/C9H20ClNO2/c1-8(2)3-5-13-6-4-11-9(12)7-10/h8-9,11-12H,3-7H2,1-2H3
InChIKeyZXMPDMNNIWWUNP-UHFFFAOYSA-N
MW209.72 g/mol
LogP1.20
Rot. Bonds8

About 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol

2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol (PubChem CID 155087851) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol.

Molecular Properties

Compound Name2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol
PubChem CID155087851
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Name2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol
SMILESCC(C)CCOCCNC(O)CCl
InChIInChI=1S/C9H20ClNO2/c1-8(2)3-5-13-6-4-11-9(12)7-10/h8-9,11-12H,3-7H2,1-2H3
InChIKeyZXMPDMNNIWWUNP-UHFFFAOYSA-N
XLogP1.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol?
The IUPAC name of 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol (CID 155087851) is 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol.
What is the SMILES notation for 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol?
The canonical SMILES for 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol is CC(C)CCOCCNC(O)CCl.
What is the InChIKey of 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol?
The InChIKey is ZXMPDMNNIWWUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2/c1-8(2)3-5-13-6-4-11-9(12)7-10/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol?
2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol has a molecular weight of 209.72 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(3-methylbutoxy)ethylamino]ethanol is sourced from PubChem (CID 155087851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).