(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine

C16H22N4 — CID 100687252

IUPAC(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine
SMILESC[C@@H](CNCCn1cnnc1C1CC1)c1ccccc1
InChIInChI=1S/C16H22N4/c1-13(14-5-3-2-4-6-14)11-17-9-10-20-12-18-19-16(20)15-7-8-15/h2-6,12-13,15,17H,7-11H2,1H3/t13-/m0/s1
InChIKeyKCHIJLDZXZKIEX-ZDUSSCGKSA-N
MW270.38 g/mol
LogP2.55
Rot. Bonds7

About (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine

(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine (PubChem CID 100687252) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound Name(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine
PubChem CID100687252
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine
SMILESC[C@@H](CNCCn1cnnc1C1CC1)c1ccccc1
InChIInChI=1S/C16H22N4/c1-13(14-5-3-2-4-6-14)11-17-9-10-20-12-18-19-16(20)15-7-8-15/h2-6,12-13,15,17H,7-11H2,1H3/t13-/m0/s1
InChIKeyKCHIJLDZXZKIEX-ZDUSSCGKSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine?
The IUPAC name of (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine (CID 100687252) is (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine.
What is the SMILES notation for (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine?
The canonical SMILES for (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine is C[C@@H](CNCCn1cnnc1C1CC1)c1ccccc1.
What is the InChIKey of (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine?
The InChIKey is KCHIJLDZXZKIEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4/c1-13(14-5-3-2-4-6-14)11-17-9-10-20-12-18-19-16(20)15-7-8-15/h2-6,12-13,15,17H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine?
(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 100687252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).