3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol

C14H20N4O2 — CID 170826844

IUPAC3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H20N4O2/c15-17-16-9-13(19)14(20)12-5-3-4-11(8-12)10-18-6-1-2-7-18/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2
InChIKeyAPHUYTHIEJMRAC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.99
Rot. Bonds6

About 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol

3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol (PubChem CID 170826844) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
PubChem CID170826844
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H20N4O2/c15-17-16-9-13(19)14(20)12-5-3-4-11(8-12)10-18-6-1-2-7-18/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2
InChIKeyAPHUYTHIEJMRAC-UHFFFAOYSA-N
XLogP1.99
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170828840
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
2-[3-(piperidin-1-ylmethyl)phenyl]propan-1-ol
CID 117339044
2-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-ol
CID 117313419
3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
CID 170826996
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
4-(azidomethyl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658386

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol (CID 170826844) is 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The InChIKey is APHUYTHIEJMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c15-17-16-9-13(19)14(20)12-5-3-4-11(8-12)10-18-6-1-2-7-18/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2.
What are the key properties of 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol has a molecular weight of 276.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170826844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).