(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine

C26H36N2 — CID 141159046

IUPAC(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H36N2/c1-21(18-22-10-4-2-3-5-11-22)27-19-24-13-8-9-15-26(24)28-17-16-23-12-6-7-14-25(23)20-28/h6-9,12-15,21-22,27H,2-5,10-11,16-20H2,1H3/t21-/m0/s1
InChIKeyZJOMILCDIGTPQK-NRFANRHFSA-N
MW376.59 g/mol
LogP6.09
Rot. Bonds6

About (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine

(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine (PubChem CID 141159046) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine
PubChem CID141159046
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine
SMILESC[C@@H](CC1CCCCCC1)NCc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H36N2/c1-21(18-22-10-4-2-3-5-11-22)27-19-24-13-8-9-15-26(24)28-17-16-23-12-6-7-14-25(23)20-28/h6-9,12-15,21-22,27H,2-5,10-11,16-20H2,1H3/t21-/m0/s1
InChIKeyZJOMILCDIGTPQK-NRFANRHFSA-N
XLogP6.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

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1-cyclohexyl-N-[[2-(cyclopropylmethoxy)phenyl]methyl]propan-2-amine
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N-[[2-(azepan-1-yl)phenyl]methyl]propan-2-amine
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2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine (CID 141159046) is (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine is C[C@@H](CC1CCCCCC1)NCc1ccccc1N1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine?
The InChIKey is ZJOMILCDIGTPQK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N2/c1-21(18-22-10-4-2-3-5-11-22)27-19-24-13-8-9-15-26(24)28-17-16-23-12-6-7-14-25(23)20-28/h6-9,12-15,21-22,27H,2-5,10-11,16-20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine?
(2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine has a molecular weight of 376.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cycloheptyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 141159046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).