4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol

C11H17N3O — CID 105460856

IUPAC4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol
SMILESNCC1(Nc2ccc(O)cc2)CCNC1
InChIInChI=1S/C11H17N3O/c12-7-11(5-6-13-8-11)14-9-1-3-10(15)4-2-9/h1-4,13-15H,5-8,12H2
InChIKeyHTXAHLUBVDUMOV-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.49
Rot. Bonds3

About 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol

4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol (PubChem CID 105460856) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol.

Molecular Properties

Compound Name4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol
PubChem CID105460856
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol
SMILESNCC1(Nc2ccc(O)cc2)CCNC1
InChIInChI=1S/C11H17N3O/c12-7-11(5-6-13-8-11)14-9-1-3-10(15)4-2-9/h1-4,13-15H,5-8,12H2
InChIKeyHTXAHLUBVDUMOV-UHFFFAOYSA-N
XLogP0.49
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol?
The IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol (CID 105460856) is 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol.
What is the SMILES notation for 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol?
The canonical SMILES for 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol is NCC1(Nc2ccc(O)cc2)CCNC1.
What is the InChIKey of 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol?
The InChIKey is HTXAHLUBVDUMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c12-7-11(5-6-13-8-11)14-9-1-3-10(15)4-2-9/h1-4,13-15H,5-8,12H2.
What are the key properties of 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol?
4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol has a molecular weight of 207.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)pyrrolidin-3-yl]amino]phenol is sourced from PubChem (CID 105460856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).