(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine

C17H26N2 — CID 69469577

IUPAC(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine
SMILESCC(C)CN1CC2CCC3C=CC=CC3=C2[C@@H](N)C1
InChIInChI=1S/C17H26N2/c1-12(2)9-19-10-14-8-7-13-5-3-4-6-15(13)17(14)16(18)11-19/h3-6,12-14,16H,7-11,18H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeySPVQJMBBOYEWCV-XUJLQICISA-N
MW258.41 g/mol
LogP2.73
Rot. Bonds2

About (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine

(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine (PubChem CID 69469577) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine.

Molecular Properties

Compound Name(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine
PubChem CID69469577
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine
SMILESCC(C)CN1CC2CCC3C=CC=CC3=C2[C@@H](N)C1
InChIInChI=1S/C17H26N2/c1-12(2)9-19-10-14-8-7-13-5-3-4-6-15(13)17(14)16(18)11-19/h3-6,12-14,16H,7-11,18H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeySPVQJMBBOYEWCV-XUJLQICISA-N
XLogP2.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine?
The IUPAC name of (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine (CID 69469577) is (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine.
What is the SMILES notation for (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine?
The canonical SMILES for (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine is CC(C)CN1CC2CCC3C=CC=CC3=C2[C@@H](N)C1.
What is the InChIKey of (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine?
The InChIKey is SPVQJMBBOYEWCV-XUJLQICISA-N. The full InChI is InChI=1S/C17H26N2/c1-12(2)9-19-10-14-8-7-13-5-3-4-6-15(13)17(14)16(18)11-19/h3-6,12-14,16H,7-11,18H2,1-2H3/t13?,14?,16-/m0/s1.
What are the key properties of (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine?
(1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine has a molecular weight of 258.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(2-methylpropyl)-2,4,4a,5,6,6a-hexahydro-1H-benzo[f]isoquinolin-1-amine is sourced from PubChem (CID 69469577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).