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

C28H31FN2O2 — CID 144778227

IUPAC2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
SMILESNCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCC3CCCC3)c2)c1F
InChIInChI=1S/C28H31FN2O2/c29-28-23(17-30)9-5-10-26(28)24-14-21(15-25(16-24)31-18-20-6-1-2-7-20)19-33-27-11-4-3-8-22(27)12-13-32/h3-5,8-11,13-16,20,31H,1-2,6-7,12,17-19,30H2
InChIKeyANBMMTLETDCZPN-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.87
Rot. Bonds10

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

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde (PubChem CID 144778227) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
PubChem CID144778227
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
SMILESNCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCC3CCCC3)c2)c1F
InChIInChI=1S/C28H31FN2O2/c29-28-23(17-30)9-5-10-26(28)24-14-21(15-25(16-24)31-18-20-6-1-2-7-20)19-33-27-11-4-3-8-22(27)12-13-32/h3-5,8-11,13-16,20,31H,1-2,6-7,12,17-19,30H2
InChIKeyANBMMTLETDCZPN-UHFFFAOYSA-N
XLogP5.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde (CID 144778227) is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde is NCc1cccc(-c2cc(COc3ccccc3CC=O)cc(NCC3CCCC3)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde?
The InChIKey is ANBMMTLETDCZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-28-23(17-30)9-5-10-26(28)24-14-21(15-25(16-24)31-18-20-6-1-2-7-20)19-33-27-11-4-3-8-22(27)12-13-32/h3-5,8-11,13-16,20,31H,1-2,6-7,12,17-19,30H2.
What are the key properties of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde?
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde has a molecular weight of 446.57 g/mol, XLogP of 5.87, 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-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde is sourced from PubChem (CID 144778227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).