1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine

C9H20ClNO — CID 79244933

IUPAC1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine
SMILESCCOCCNC(CCl)C(C)C
InChIInChI=1S/C9H20ClNO/c1-4-12-6-5-11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyZCTSPDYLRZGGHD-UHFFFAOYSA-N
MW193.72 g/mol
LogP1.88
Rot. Bonds7

About 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine

1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine (PubChem CID 79244933) has the molecular formula C9H20ClNO and a molecular weight of 193.72 g/mol. Its IUPAC name is 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine
PubChem CID79244933
Molecular FormulaC9H20ClNO
Molecular Weight193.72 g/mol
Exact Mass193.12
IUPAC Name1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine
SMILESCCOCCNC(CCl)C(C)C
InChIInChI=1S/C9H20ClNO/c1-4-12-6-5-11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyZCTSPDYLRZGGHD-UHFFFAOYSA-N
XLogP1.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine (CID 79244933) is 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine is CCOCCNC(CCl)C(C)C.
What is the InChIKey of 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine?
The InChIKey is ZCTSPDYLRZGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO/c1-4-12-6-5-11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine?
1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine has a molecular weight of 193.72 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-ethoxyethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79244933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).