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

C17H22ClN3 — CID 164631502

IUPAC(1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1c2c(nn1C)CCCC2)c1ccccc1Cl
InChIInChI=1S/C17H22ClN3/c1-12(13-7-3-5-9-15(13)18)19-11-17-14-8-4-6-10-16(14)20-21(17)2/h3,5,7,9,12,19H,4,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyZRJONQWYFQDKEA-LBPRGKRZSA-N
MW303.84 g/mol
LogP3.80
Rot. Bonds4

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

(1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (PubChem CID 164631502) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
PubChem CID164631502
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1c2c(nn1C)CCCC2)c1ccccc1Cl
InChIInChI=1S/C17H22ClN3/c1-12(13-7-3-5-9-15(13)18)19-11-17-14-8-4-6-10-16(14)20-21(17)2/h3,5,7,9,12,19H,4,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyZRJONQWYFQDKEA-LBPRGKRZSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine (CID 164631502) is (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is C[C@H](NCc1c2c(nn1C)CCCC2)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
The InChIKey is ZRJONQWYFQDKEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12(13-7-3-5-9-15(13)18)19-11-17-14-8-4-6-10-16(14)20-21(17)2/h3,5,7,9,12,19H,4,6,8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine has a molecular weight of 303.84 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 164631502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).