2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde

C24H24F2N2O2 — CID 144778200

IUPAC2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
SMILESNCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCCF)c2)c1F
InChIInChI=1S/C24H24F2N2O2/c25-9-10-28-21-13-17(16-30-23-7-2-1-4-18(23)8-11-29)12-20(14-21)22-6-3-5-19(15-27)24(22)26/h1-7,11-14,28H,8-10,15-16,27H2
InChIKeyPYOXXCRZKBVCMH-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.65
Rot. Bonds10

About 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde (PubChem CID 144778200) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
PubChem CID144778200
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
SMILESNCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCCF)c2)c1F
InChIInChI=1S/C24H24F2N2O2/c25-9-10-28-21-13-17(16-30-23-7-2-1-4-18(23)8-11-29)12-20(14-21)22-6-3-5-19(15-27)24(22)26/h1-7,11-14,28H,8-10,15-16,27H2
InChIKeyPYOXXCRZKBVCMH-UHFFFAOYSA-N
XLogP4.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778227
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(ethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778103
2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
CID 144778141
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
CID 144778237
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
CID 156570071
2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane
CID 144777042
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde (CID 144778200) is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde is NCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCCF)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The InChIKey is PYOXXCRZKBVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c25-9-10-28-21-13-17(16-30-23-7-2-1-4-18(23)8-11-29)12-20(14-21)22-6-3-5-19(15-27)24(22)26/h1-7,11-14,28H,8-10,15-16,27H2.
What are the key properties of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde?
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde has a molecular weight of 410.46 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde is sourced from PubChem (CID 144778200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).