N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride

C19H26ClFN2 — CID 2972161

IUPACN,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCCc2ccccc2F)cc1.Cl
InChIInChI=1S/C19H25FN2.ClH/c1-3-22(4-2)18-11-9-16(10-12-18)15-21-14-13-17-7-5-6-8-19(17)20;/h5-12,21H,3-4,13-15H2,1-2H3;1H
InChIKeyQKMSVUMAHDPEOA-UHFFFAOYSA-N
MW336.88 g/mol
LogP4.43
Rot. Bonds8

About N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride

N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride (PubChem CID 2972161) has the molecular formula C19H26ClFN2 and a molecular weight of 336.88 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride
PubChem CID2972161
Molecular FormulaC19H26ClFN2
Molecular Weight336.88 g/mol
Exact Mass336.18
IUPAC NameN,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCCc2ccccc2F)cc1.Cl
InChIInChI=1S/C19H25FN2.ClH/c1-3-22(4-2)18-11-9-16(10-12-18)15-21-14-13-17-7-5-6-8-19(17)20;/h5-12,21H,3-4,13-15H2,1-2H3;1H
InChIKeyQKMSVUMAHDPEOA-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride (CID 2972161) is N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride is CCN(CC)c1ccc(CNCCc2ccccc2F)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride?
The InChIKey is QKMSVUMAHDPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2.ClH/c1-3-22(4-2)18-11-9-16(10-12-18)15-21-14-13-17-7-5-6-8-19(17)20;/h5-12,21H,3-4,13-15H2,1-2H3;1H.
What are the key properties of N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride?
N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride has a molecular weight of 336.88 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(2-fluorophenyl)ethylamino]methyl]aniline;hydrochloride is sourced from PubChem (CID 2972161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).