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

C18H24ClNO — CID 6917789

IUPAC4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccccc1.Cl
InChIInChI=1S/C18H23NO.ClH/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;1H
InChIKeyMEAHDXWXNNDSAK-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.08
Rot. Bonds8

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

4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride (PubChem CID 6917789) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride
PubChem CID6917789
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccccc1.Cl
InChIInChI=1S/C18H23NO.ClH/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;1H
InChIKeyMEAHDXWXNNDSAK-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.08
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;hydrochloride?
The IUPAC name of 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride (CID 6917789) is 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride is CNCCCCOc1ccccc1Cc1ccccc1.Cl.
What is the InChIKey of 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride?
The InChIKey is MEAHDXWXNNDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.ClH/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;1H.
What are the key properties of 4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride?
4-(2-benzylphenoxy)-N-methylbutan-1-amine;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 4.08, 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;hydrochloride is sourced from PubChem (CID 6917789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).