N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride

C21H26ClNO — CID 2886635

IUPACN,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride
SMILESCCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-4-22(5-2)18-12-17-21(23-3,19-13-8-6-9-14-19)20-15-10-7-11-16-20;/h6-11,13-16H,4-5,18H2,1-3H3;1H
InChIKeyIQMLAJXJRWHPOY-UHFFFAOYSA-N
MW343.90 g/mol
LogP4.34
Rot. Bonds6

About N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride

N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride (PubChem CID 2886635) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride
PubChem CID2886635
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC NameN,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride
SMILESCCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-4-22(5-2)18-12-17-21(23-3,19-13-8-6-9-14-19)20-15-10-7-11-16-20;/h6-11,13-16H,4-5,18H2,1-3H3;1H
InChIKeyIQMLAJXJRWHPOY-UHFFFAOYSA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride?
The IUPAC name of N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride (CID 2886635) is N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride is CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride?
The InChIKey is IQMLAJXJRWHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-4-22(5-2)18-12-17-21(23-3,19-13-8-6-9-14-19)20-15-10-7-11-16-20;/h6-11,13-16H,4-5,18H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride?
N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-4,4-diphenylbut-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 2886635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).