3,5-bis(4-aminoanilino)pentane-1,4-diol

C17H24N4O2 — CID 67362410

IUPAC3,5-bis(4-aminoanilino)pentane-1,4-diol
SMILESNc1ccc(NCC(O)C(CCO)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C17H24N4O2/c18-12-1-5-14(6-2-12)20-11-17(23)16(9-10-22)21-15-7-3-13(19)4-8-15/h1-8,16-17,20-23H,9-11,18-19H2
InChIKeyPEDJLYDILPYKRF-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.49
Rot. Bonds8

About 3,5-bis(4-aminoanilino)pentane-1,4-diol

3,5-bis(4-aminoanilino)pentane-1,4-diol (PubChem CID 67362410) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3,5-bis(4-aminoanilino)pentane-1,4-diol.

Molecular Properties

Compound Name3,5-bis(4-aminoanilino)pentane-1,4-diol
PubChem CID67362410
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3,5-bis(4-aminoanilino)pentane-1,4-diol
SMILESNc1ccc(NCC(O)C(CCO)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C17H24N4O2/c18-12-1-5-14(6-2-12)20-11-17(23)16(9-10-22)21-15-7-3-13(19)4-8-15/h1-8,16-17,20-23H,9-11,18-19H2
InChIKeyPEDJLYDILPYKRF-UHFFFAOYSA-N
XLogP1.49
TPSA116.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-aminoanilino)pentane-1,4-diol?
The IUPAC name of 3,5-bis(4-aminoanilino)pentane-1,4-diol (CID 67362410) is 3,5-bis(4-aminoanilino)pentane-1,4-diol.
What is the SMILES notation for 3,5-bis(4-aminoanilino)pentane-1,4-diol?
The canonical SMILES for 3,5-bis(4-aminoanilino)pentane-1,4-diol is Nc1ccc(NCC(O)C(CCO)Nc2ccc(N)cc2)cc1.
What is the InChIKey of 3,5-bis(4-aminoanilino)pentane-1,4-diol?
The InChIKey is PEDJLYDILPYKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c18-12-1-5-14(6-2-12)20-11-17(23)16(9-10-22)21-15-7-3-13(19)4-8-15/h1-8,16-17,20-23H,9-11,18-19H2.
What are the key properties of 3,5-bis(4-aminoanilino)pentane-1,4-diol?
3,5-bis(4-aminoanilino)pentane-1,4-diol has a molecular weight of 316.41 g/mol, XLogP of 1.49, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-aminoanilino)pentane-1,4-diol is sourced from PubChem (CID 67362410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).