octyl 4-amino-4-phenylbutanoate;hydrochloride

C18H30ClNO2 — CID 3071075

IUPACoctyl 4-amino-4-phenylbutanoate;hydrochloride
SMILESCCCCCCCCOC(=O)CCC(N)c1ccccc1.Cl
InChIInChI=1S/C18H29NO2.ClH/c1-2-3-4-5-6-10-15-21-18(20)14-13-17(19)16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3;1H
InChIKeyNLVMZHPORXEJFY-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.79
Rot. Bonds11

About octyl 4-amino-4-phenylbutanoate;hydrochloride

octyl 4-amino-4-phenylbutanoate;hydrochloride (PubChem CID 3071075) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is octyl 4-amino-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Nameoctyl 4-amino-4-phenylbutanoate;hydrochloride
PubChem CID3071075
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Nameoctyl 4-amino-4-phenylbutanoate;hydrochloride
SMILESCCCCCCCCOC(=O)CCC(N)c1ccccc1.Cl
InChIInChI=1S/C18H29NO2.ClH/c1-2-3-4-5-6-10-15-21-18(20)14-13-17(19)16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3;1H
InChIKeyNLVMZHPORXEJFY-UHFFFAOYSA-N
XLogP4.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 octyl 4-amino-4-phenylbutanoate;hydrochloride?
The IUPAC name of octyl 4-amino-4-phenylbutanoate;hydrochloride (CID 3071075) is octyl 4-amino-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for octyl 4-amino-4-phenylbutanoate;hydrochloride?
The canonical SMILES for octyl 4-amino-4-phenylbutanoate;hydrochloride is CCCCCCCCOC(=O)CCC(N)c1ccccc1.Cl.
What is the InChIKey of octyl 4-amino-4-phenylbutanoate;hydrochloride?
The InChIKey is NLVMZHPORXEJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.ClH/c1-2-3-4-5-6-10-15-21-18(20)14-13-17(19)16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3;1H.
What are the key properties of octyl 4-amino-4-phenylbutanoate;hydrochloride?
octyl 4-amino-4-phenylbutanoate;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-amino-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 3071075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).