4-(2-benzylphenoxy)-N-methylbutan-1-amine

C18H23NO — CID 2377

IUPAC4-(2-benzylphenoxy)-N-methylbutan-1-amine
SMILESCNCCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
InChIKeyQSQQPMHPCBLLGX-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.66
Rot. Bonds8

About 4-(2-benzylphenoxy)-N-methylbutan-1-amine

4-(2-benzylphenoxy)-N-methylbutan-1-amine (PubChem CID 2377) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2-benzylphenoxy)-N-methylbutan-1-amine
PubChem CID2377
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-(2-benzylphenoxy)-N-methylbutan-1-amine
SMILESCNCCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
InChIKeyQSQQPMHPCBLLGX-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.66
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-benzylphenoxy)-N-methylbutan-1-amine?
The IUPAC name of 4-(2-benzylphenoxy)-N-methylbutan-1-amine (CID 2377) is 4-(2-benzylphenoxy)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(2-benzylphenoxy)-N-methylbutan-1-amine?
The canonical SMILES for 4-(2-benzylphenoxy)-N-methylbutan-1-amine is CNCCCCOc1ccccc1Cc1ccccc1.
What is the InChIKey of 4-(2-benzylphenoxy)-N-methylbutan-1-amine?
The InChIKey is QSQQPMHPCBLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3.
What are the key properties of 4-(2-benzylphenoxy)-N-methylbutan-1-amine?
4-(2-benzylphenoxy)-N-methylbutan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylphenoxy)-N-methylbutan-1-amine is sourced from PubChem (CID 2377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).