4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride

C18H23Cl2NO — CID 12660362

IUPAC4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H22ClNO.ClH/c1-20-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(19)11-9-15;/h2-3,6-11,20H,4-5,12-14H2,1H3;1H
InChIKeyOKEDFUNHHHIYOB-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.73
Rot. Bonds8

About 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride

4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride (PubChem CID 12660362) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride
PubChem CID12660362
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC Name4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H22ClNO.ClH/c1-20-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(19)11-9-15;/h2-3,6-11,20H,4-5,12-14H2,1H3;1H
InChIKeyOKEDFUNHHHIYOB-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.73
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-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride (CID 12660362) is 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride is CNCCCCOc1ccccc1Cc1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride?
The InChIKey is OKEDFUNHHHIYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.ClH/c1-20-12-4-5-13-21-18-7-3-2-6-16(18)14-15-8-10-17(19)11-9-15;/h2-3,6-11,20H,4-5,12-14H2,1H3;1H.
What are the key properties of 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride?
4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride has a molecular weight of 340.29 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methyl]phenoxy]-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 12660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).