N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine

C18H26N4O — CID 50952518

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine
SMILESCC(COc1ccccc1)NCc1nncn1C1CCCCC1
InChIInChI=1S/C18H26N4O/c1-15(13-23-17-10-6-3-7-11-17)19-12-18-21-20-14-22(18)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,19H,2,4-5,8-9,12-13H2,1H3
InChIKeyUPEAJVQRGLDNPG-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.34
Rot. Bonds7

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine (PubChem CID 50952518) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine
PubChem CID50952518
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine
SMILESCC(COc1ccccc1)NCc1nncn1C1CCCCC1
InChIInChI=1S/C18H26N4O/c1-15(13-23-17-10-6-3-7-11-17)19-12-18-21-20-14-22(18)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,19H,2,4-5,8-9,12-13H2,1H3
InChIKeyUPEAJVQRGLDNPG-UHFFFAOYSA-N
XLogP3.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine (CID 50952518) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine is CC(COc1ccccc1)NCc1nncn1C1CCCCC1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine?
The InChIKey is UPEAJVQRGLDNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-15(13-23-17-10-6-3-7-11-17)19-12-18-21-20-14-22(18)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,19H,2,4-5,8-9,12-13H2,1H3.
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine has a molecular weight of 314.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine is sourced from PubChem (CID 50952518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).