(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine

C19H27N3O2 — CID 164630205

IUPAC(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2c3c(nn2C)CCCC3)c(OC)c1
InChIInChI=1S/C19H27N3O2/c1-13(15-10-9-14(23-3)11-19(15)24-4)20-12-18-16-7-5-6-8-17(16)21-22(18)2/h9-11,13,20H,5-8,12H2,1-4H3/t13-/m0/s1
InChIKeyUCSAVCABTVSADF-ZDUSSCGKSA-N
MW329.44 g/mol
LogP3.17
Rot. Bonds6

About (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine

(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (PubChem CID 164630205) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
PubChem CID164630205
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2c3c(nn2C)CCCC3)c(OC)c1
InChIInChI=1S/C19H27N3O2/c1-13(15-10-9-14(23-3)11-19(15)24-4)20-12-18-16-7-5-6-8-17(16)21-22(18)2/h9-11,13,20H,5-8,12H2,1-4H3/t13-/m0/s1
InChIKeyUCSAVCABTVSADF-ZDUSSCGKSA-N
XLogP3.17
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (CID 164630205) is (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is COc1ccc([C@H](C)NCc2c3c(nn2C)CCCC3)c(OC)c1.
What is the InChIKey of (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The InChIKey is UCSAVCABTVSADF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(15-10-9-14(23-3)11-19(15)24-4)20-12-18-16-7-5-6-8-17(16)21-22(18)2/h9-11,13,20H,5-8,12H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
(1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine has a molecular weight of 329.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dimethoxyphenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 164630205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).