4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride

C11H17Cl2NO — CID 12660409

IUPAC4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cl.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12;/h2-3,6-7,13H,4-5,8-9H2,1H3;1H
InChIKeyUXCCPSNPUOJHNV-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.14
Rot. Bonds6

About 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride

4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride (PubChem CID 12660409) has the molecular formula C11H17Cl2NO and a molecular weight of 250.17 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride
PubChem CID12660409
Molecular FormulaC11H17Cl2NO
Molecular Weight250.17 g/mol
Exact Mass249.07
IUPAC Name4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cl.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12;/h2-3,6-7,13H,4-5,8-9H2,1H3;1H
InChIKeyUXCCPSNPUOJHNV-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride (CID 12660409) is 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride is CNCCCCOc1ccccc1Cl.Cl.
What is the InChIKey of 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride?
The InChIKey is UXCCPSNPUOJHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.ClH/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12;/h2-3,6-7,13H,4-5,8-9H2,1H3;1H.
What are the key properties of 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride?
4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride has a molecular weight of 250.17 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 12660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).