1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol

C11H17N3O — CID 82507359

IUPAC1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol
SMILESNCc1cc(N2CCC(O)C2)ccc1N
InChIInChI=1S/C11H17N3O/c12-6-8-5-9(1-2-11(8)13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7,12-13H2
InChIKeyGXWSMEGNNOWWFP-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.30
Rot. Bonds2

About 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol

1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol (PubChem CID 82507359) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol
PubChem CID82507359
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol
SMILESNCc1cc(N2CCC(O)C2)ccc1N
InChIInChI=1S/C11H17N3O/c12-6-8-5-9(1-2-11(8)13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7,12-13H2
InChIKeyGXWSMEGNNOWWFP-UHFFFAOYSA-N
XLogP0.30
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol (CID 82507359) is 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol is NCc1cc(N2CCC(O)C2)ccc1N.
What is the InChIKey of 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is GXWSMEGNNOWWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c12-6-8-5-9(1-2-11(8)13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7,12-13H2.
What are the key properties of 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol?
1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 207.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(aminomethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 82507359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).