(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine

C16H23N3O2 — CID 104860852

IUPAC(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2c(C)nn(C)c2OC)c1
InChIInChI=1S/C16H23N3O2/c1-11(13-7-6-8-14(9-13)20-4)17-10-15-12(2)18-19(3)16(15)21-5/h6-9,11,17H,10H2,1-5H3/t11-/m0/s1
InChIKeyNCZTZCKFIFSAHL-NSHDSACASA-N
MW289.38 g/mol
LogP2.60
Rot. Bonds6

About (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine

(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 104860852) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID104860852
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2c(C)nn(C)c2OC)c1
InChIInChI=1S/C16H23N3O2/c1-11(13-7-6-8-14(9-13)20-4)17-10-15-12(2)18-19(3)16(15)21-5/h6-9,11,17H,10H2,1-5H3/t11-/m0/s1
InChIKeyNCZTZCKFIFSAHL-NSHDSACASA-N
XLogP2.60
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 104860868
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 51104803
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 83088565
(1R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376295
(1R)-1-(furan-2-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860866
(1R)-1-(2-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860855
(1S)-N-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376003
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 115600765
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-morpholin-4-ylphenyl)ethanamine
CID 94816988
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94813974
6-[(1R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 52534243

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 104860852) is (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@H](C)NCc2c(C)nn(C)c2OC)c1.
What is the InChIKey of (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is NCZTZCKFIFSAHL-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(13-7-6-8-14(9-13)20-4)17-10-15-12(2)18-19(3)16(15)21-5/h6-9,11,17H,10H2,1-5H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine?
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 289.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 104860852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).