N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine

C18H29N3 — CID 105074354

IUPACN-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccncc1N1CCC2CCCCC21
InChIInChI=1S/C18H29N3/c1-18(2,3)20-12-15-8-10-19-13-17(15)21-11-9-14-6-4-5-7-16(14)21/h8,10,13-14,16,20H,4-7,9,11-12H2,1-3H3
InChIKeyXSDHKOKHZXVFJR-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.74
Rot. Bonds3

About N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine

N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine (PubChem CID 105074354) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
PubChem CID105074354
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccncc1N1CCC2CCCCC21
InChIInChI=1S/C18H29N3/c1-18(2,3)20-12-15-8-10-19-13-17(15)21-11-9-14-6-4-5-7-16(14)21/h8,10,13-14,16,20H,4-7,9,11-12H2,1-3H3
InChIKeyXSDHKOKHZXVFJR-UHFFFAOYSA-N
XLogP3.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine (CID 105074354) is N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccncc1N1CCC2CCCCC21.
What is the InChIKey of N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XSDHKOKHZXVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-18(2,3)20-12-15-8-10-19-13-17(15)21-11-9-14-6-4-5-7-16(14)21/h8,10,13-14,16,20H,4-7,9,11-12H2,1-3H3.
What are the key properties of N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 105074354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).