2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol

C13H21N5O — CID 154981462

IUPAC2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol
SMILESCCCc1ccc2nn(CC(N)(CO)NC)nc2c1
InChIInChI=1S/C13H21N5O/c1-3-4-10-5-6-11-12(7-10)17-18(16-11)8-13(14,9-19)15-2/h5-7,15,19H,3-4,8-9,14H2,1-2H3
InChIKeyONSXMJSQRBQUHT-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.25
Rot. Bonds6

About 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol

2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol (PubChem CID 154981462) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol
PubChem CID154981462
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol
SMILESCCCc1ccc2nn(CC(N)(CO)NC)nc2c1
InChIInChI=1S/C13H21N5O/c1-3-4-10-5-6-11-12(7-10)17-18(16-11)8-13(14,9-19)15-2/h5-7,15,19H,3-4,8-9,14H2,1-2H3
InChIKeyONSXMJSQRBQUHT-UHFFFAOYSA-N
XLogP0.25
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol?
The IUPAC name of 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol (CID 154981462) is 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol.
What is the SMILES notation for 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol?
The canonical SMILES for 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol is CCCc1ccc2nn(CC(N)(CO)NC)nc2c1.
What is the InChIKey of 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol?
The InChIKey is ONSXMJSQRBQUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-3-4-10-5-6-11-12(7-10)17-18(16-11)8-13(14,9-19)15-2/h5-7,15,19H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol?
2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(methylamino)-3-(5-propylbenzotriazol-2-yl)propan-1-ol is sourced from PubChem (CID 154981462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).