N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

C17H25N3O — CID 97231363

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCOc1ccc(C)cc1[C@H](C)NCCCc1cnn(C)c1
InChIInChI=1S/C17H25N3O/c1-13-7-8-17(21-4)16(10-13)14(2)18-9-5-6-15-11-19-20(3)12-15/h7-8,10-12,14,18H,5-6,9H2,1-4H3/t14-/m0/s1
InChIKeyCKDMEGNXZXNFIY-AWEZNQCLSA-N
MW287.41 g/mol
LogP3.02
Rot. Bonds7

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 97231363) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID97231363
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCOc1ccc(C)cc1[C@H](C)NCCCc1cnn(C)c1
InChIInChI=1S/C17H25N3O/c1-13-7-8-17(21-4)16(10-13)14(2)18-9-5-6-15-11-19-20(3)12-15/h7-8,10-12,14,18H,5-6,9H2,1-4H3/t14-/m0/s1
InChIKeyCKDMEGNXZXNFIY-AWEZNQCLSA-N
XLogP3.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.02
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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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682010
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 60570260
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43098922
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 75382566
1-(2-methoxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60695784
N-[(2-methoxy-5-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 65200292
3-ethenoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 43207324
5-methoxy-2-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenol
CID 80682269
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220
N-(2-cyclobutylethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 113348858
1-(2-methoxy-5-methylphenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 65195113
1-(2-methoxy-5-methylphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79756686

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 97231363) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is COc1ccc(C)cc1[C@H](C)NCCCc1cnn(C)c1.
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is CKDMEGNXZXNFIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13-7-8-17(21-4)16(10-13)14(2)18-9-5-6-15-11-19-20(3)12-15/h7-8,10-12,14,18H,5-6,9H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 97231363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).