N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine

C19H28N4O2 — CID 153349678

IUPACN-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1
InChIInChI=1S/C19H28N4O2/c1-15(2)20-13-16-6-8-17(9-7-16)18-14-23(22-21-18)10-12-25-19-5-3-4-11-24-19/h6-9,14-15,19-20H,3-5,10-13H2,1-2H3
InChIKeyPBDGZWCBPAYALO-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.99
Rot. Bonds8

About N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine

N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine (PubChem CID 153349678) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine
PubChem CID153349678
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1
InChIInChI=1S/C19H28N4O2/c1-15(2)20-13-16-6-8-17(9-7-16)18-14-23(22-21-18)10-12-25-19-5-3-4-11-24-19/h6-9,14-15,19-20H,3-5,10-13H2,1-2H3
InChIKeyPBDGZWCBPAYALO-UHFFFAOYSA-N
XLogP2.99
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine (CID 153349678) is N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1.
What is the InChIKey of N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine?
The InChIKey is PBDGZWCBPAYALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-15(2)20-13-16-6-8-17(9-7-16)18-14-23(22-21-18)10-12-25-19-5-3-4-11-24-19/h6-9,14-15,19-20H,3-5,10-13H2,1-2H3.
What are the key properties of N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine?
N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine has a molecular weight of 344.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 153349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).