N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine

C23H33FN2O — CID 101228128

IUPACN-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(ON(C(c1ccc(F)cc1)C(C)C)C(C)(C)C)c1ccc(CN)cc1
InChIInChI=1S/C23H33FN2O/c1-16(2)22(20-11-13-21(24)14-12-20)26(23(4,5)6)27-17(3)19-9-7-18(15-25)8-10-19/h7-14,16-17,22H,15,25H2,1-6H3
InChIKeyNEOLLNODLSROTQ-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.77
Rot. Bonds7

About N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine

N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 101228128) has the molecular formula C23H33FN2O and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine
PubChem CID101228128
Molecular FormulaC23H33FN2O
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC NameN-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(ON(C(c1ccc(F)cc1)C(C)C)C(C)(C)C)c1ccc(CN)cc1
InChIInChI=1S/C23H33FN2O/c1-16(2)22(20-11-13-21(24)14-12-20)26(23(4,5)6)27-17(3)19-9-7-18(15-25)8-10-19/h7-14,16-17,22H,15,25H2,1-6H3
InChIKeyNEOLLNODLSROTQ-UHFFFAOYSA-N
XLogP5.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine (CID 101228128) is N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine is CC(ON(C(c1ccc(F)cc1)C(C)C)C(C)(C)C)c1ccc(CN)cc1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is NEOLLNODLSROTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O/c1-16(2)22(20-11-13-21(24)14-12-20)26(23(4,5)6)27-17(3)19-9-7-18(15-25)8-10-19/h7-14,16-17,22H,15,25H2,1-6H3.
What are the key properties of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine?
N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 372.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N-tert-butyl-1-(4-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 101228128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).