2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol

C18H27N3O — CID 46988388

IUPAC2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
SMILESCCC(CO)N(Cc1cnn(CC)c1)Cc1ccccc1C
InChIInChI=1S/C18H27N3O/c1-4-18(14-22)20(11-16-10-19-21(5-2)12-16)13-17-9-7-6-8-15(17)3/h6-10,12,18,22H,4-5,11,13-14H2,1-3H3
InChIKeyRPPHMKYRBISSOS-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.98
Rot. Bonds8

About 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol

2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol (PubChem CID 46988388) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
PubChem CID46988388
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
SMILESCCC(CO)N(Cc1cnn(CC)c1)Cc1ccccc1C
InChIInChI=1S/C18H27N3O/c1-4-18(14-22)20(11-16-10-19-21(5-2)12-16)13-17-9-7-6-8-15(17)3/h6-10,12,18,22H,4-5,11,13-14H2,1-3H3
InChIKeyRPPHMKYRBISSOS-UHFFFAOYSA-N
XLogP2.98
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl-pentan-3-ylamino]ethanol
CID 62128242
2-[[1-hydroxybutan-2-yl-[(2-methylphenyl)methyl]amino]methyl]-6-methylpyridin-3-ol
CID 46982482
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
CID 66041542
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 95046153
1,4-diethylpyrazole;ethane
CID 143641951
2-[(1-ethylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 62128238
3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 63272329
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
2-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]amino]methyl]benzonitrile
CID 46989853
2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 62128174
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol (CID 46988388) is 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol is CCC(CO)N(Cc1cnn(CC)c1)Cc1ccccc1C.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol?
The InChIKey is RPPHMKYRBISSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-18(14-22)20(11-16-10-19-21(5-2)12-16)13-17-9-7-6-8-15(17)3/h6-10,12,18,22H,4-5,11,13-14H2,1-3H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol?
2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol has a molecular weight of 301.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol is sourced from PubChem (CID 46988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).