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N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride

C18H21ClN2O — CID 137460287

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
SMILESCl.c1cc(-c2ccncc2)c2c(c1)[C@@H](CNC1CC1)OCC2
InChIInChI=1S/C18H20N2O.ClH/c1-2-15(13-6-9-19-10-7-13)16-8-11-21-18(17(16)3-1)12-20-14-4-5-14;/h1-3,6-7,9-10,14,18,20H,4-5,8,11-12H2;1H/t18-;/m1./s1
InChIKeyOMNFJMKYTOHIQR-GMUIIQOCSA-N
MW316.83 g/mol
LogP3.54
Rot. Bonds4

About N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride

N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride (PubChem CID 137460287) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
PubChem CID137460287
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC NameN-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
SMILESCl.c1cc(-c2ccncc2)c2c(c1)[C@@H](CNC1CC1)OCC2
InChIInChI=1S/C18H20N2O.ClH/c1-2-15(13-6-9-19-10-7-13)16-8-11-21-18(17(16)3-1)12-20-14-4-5-14;/h1-3,6-7,9-10,14,18,20H,4-5,8,11-12H2;1H/t18-;/m1./s1
InChIKeyOMNFJMKYTOHIQR-GMUIIQOCSA-N
XLogP3.54
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride (CID 137460287) is N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride is Cl.c1cc(-c2ccncc2)c2c(c1)[C@@H](CNC1CC1)OCC2.
What is the InChIKey of N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride?
The InChIKey is OMNFJMKYTOHIQR-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c1-2-15(13-6-9-19-10-7-13)16-8-11-21-18(17(16)3-1)12-20-14-4-5-14;/h1-3,6-7,9-10,14,18,20H,4-5,8,11-12H2;1H/t18-;/m1./s1.
What are the key properties of N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride?
N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride is sourced from PubChem (CID 137460287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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