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

C17H29ClN2O — CID 6603038

IUPAC3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CCCC1(CN)OCCc2ccccc21.Cl
InChIInChI=1S/C17H28N2O.ClH/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;1H
InChIKeyXLTMFCNFJWQVGH-UHFFFAOYSA-N
MW312.89 g/mol
LogP2.96
Rot. Bonds7

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

3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride (PubChem CID 6603038) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride
PubChem CID6603038
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride
SMILESCCN(CC)CCCC1(CN)OCCc2ccccc21.Cl
InChIInChI=1S/C17H28N2O.ClH/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;1H
InChIKeyXLTMFCNFJWQVGH-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 52.96
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;hydrochloride?
The IUPAC name of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride (CID 6603038) is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride is CCN(CC)CCCC1(CN)OCCc2ccccc21.Cl.
What is the InChIKey of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride?
The InChIKey is XLTMFCNFJWQVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.ClH/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;1H.
What are the key properties of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride?
3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;hydrochloride has a molecular weight of 312.89 g/mol, XLogP of 2.96, 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;hydrochloride is sourced from PubChem (CID 6603038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).