3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride

C17H30Cl2N2O — CID 52997744

IUPAC3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride
SMILESCCN(CC)CCCC1(CN)OCCc2ccccc21.Cl.Cl
InChIInChI=1S/C17H28N2O.2ClH/c1-3-19(4-2)12-7-11-17(14-18)16-9-6-5-8-15(16)10-13-20-17;;/h5-6,8-9H,3-4,7,10-14,18H2,1-2H3;2*1H
InChIKeyIVRWDGZPLZDSBE-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.38
Rot. Bonds7

About 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride

3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride (PubChem CID 52997744) has the molecular formula C17H30Cl2N2O and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride
PubChem CID52997744
Molecular FormulaC17H30Cl2N2O
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride
SMILESCCN(CC)CCCC1(CN)OCCc2ccccc21.Cl.Cl
InChIInChI=1S/C17H28N2O.2ClH/c1-3-19(4-2)12-7-11-17(14-18)16-9-6-5-8-15(16)10-13-20-17;;/h5-6,8-9H,3-4,7,10-14,18H2,1-2H3;2*1H
InChIKeyIVRWDGZPLZDSBE-UHFFFAOYSA-N
XLogP3.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride?
The IUPAC name of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride (CID 52997744) is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride?
The canonical SMILES for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride is CCN(CC)CCCC1(CN)OCCc2ccccc21.Cl.Cl.
What is the InChIKey of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride?
The InChIKey is IVRWDGZPLZDSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.2ClH/c1-3-19(4-2)12-7-11-17(14-18)16-9-6-5-8-15(16)10-13-20-17;;/h5-6,8-9H,3-4,7,10-14,18H2,1-2H3;2*1H.
What are the key properties of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride?
3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride has a molecular weight of 349.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 52997744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).