4-(2-benzylphenoxy)butan-1-amine;hydrochloride

C17H22ClNO — CID 12660336

IUPAC4-(2-benzylphenoxy)butan-1-amine;hydrochloride
SMILESCl.NCCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H21NO.ClH/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15;/h1-5,8-11H,6-7,12-14,18H2;1H
InChIKeyXRSWUWSCGIAPPO-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.82
Rot. Bonds7

About 4-(2-benzylphenoxy)butan-1-amine;hydrochloride

4-(2-benzylphenoxy)butan-1-amine;hydrochloride (PubChem CID 12660336) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-benzylphenoxy)butan-1-amine;hydrochloride
PubChem CID12660336
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name4-(2-benzylphenoxy)butan-1-amine;hydrochloride
SMILESCl.NCCCCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H21NO.ClH/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15;/h1-5,8-11H,6-7,12-14,18H2;1H
InChIKeyXRSWUWSCGIAPPO-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.82
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)butan-1-amine;hydrochloride?
The IUPAC name of 4-(2-benzylphenoxy)butan-1-amine;hydrochloride (CID 12660336) is 4-(2-benzylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(2-benzylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(2-benzylphenoxy)butan-1-amine;hydrochloride is Cl.NCCCCOc1ccccc1Cc1ccccc1.
What is the InChIKey of 4-(2-benzylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is XRSWUWSCGIAPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15;/h1-5,8-11H,6-7,12-14,18H2;1H.
What are the key properties of 4-(2-benzylphenoxy)butan-1-amine;hydrochloride?
4-(2-benzylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 12660336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).