2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol

C25H29N3O2 — CID 165411968

IUPAC2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(30,16-29)19-6-12-22(13-7-19)28-23(17-2-8-20(26)9-3-17)14-15-24(28)18-4-10-21(27)11-5-18/h2-13,23-24,29-30H,14-16,26-27H2,1H3/t23-,24-,25?/m0/s1
InChIKeyDOIJKPAXNDKTLI-JWDFLIAJSA-N
MW403.53 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol

2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol (PubChem CID 165411968) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol
PubChem CID165411968
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(30,16-29)19-6-12-22(13-7-19)28-23(17-2-8-20(26)9-3-17)14-15-24(28)18-4-10-21(27)11-5-18/h2-13,23-24,29-30H,14-16,26-27H2,1H3/t23-,24-,25?/m0/s1
InChIKeyDOIJKPAXNDKTLI-JWDFLIAJSA-N
XLogP4.13
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol?
The IUPAC name of 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol (CID 165411968) is 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol?
The canonical SMILES for 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol is CC(O)(CO)c1ccc(N2[C@H](c3ccc(N)cc3)CC[C@H]2c2ccc(N)cc2)cc1.
What is the InChIKey of 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol?
The InChIKey is DOIJKPAXNDKTLI-JWDFLIAJSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(30,16-29)19-6-12-22(13-7-19)28-23(17-2-8-20(26)9-3-17)14-15-24(28)18-4-10-21(27)11-5-18/h2-13,23-24,29-30H,14-16,26-27H2,1H3/t23-,24-,25?/m0/s1.
What are the key properties of 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol?
2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol has a molecular weight of 403.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5S)-2,5-bis(4-aminophenyl)pyrrolidin-1-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 165411968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).