N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride

C16H26Cl2N2 — CID 12953776

IUPACN-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride
SMILESCCN(CC)CC1c2ccccc2CN1C1CC1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-17(4-2)12-16-15-8-6-5-7-13(15)11-18(16)14-9-10-14;;/h5-8,14,16H,3-4,9-12H2,1-2H3;2*1H
InChIKeyOOEJYFKQNRKEPM-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.89
Rot. Bonds5

About N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride

N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride (PubChem CID 12953776) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride
PubChem CID12953776
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride
SMILESCCN(CC)CC1c2ccccc2CN1C1CC1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-17(4-2)12-16-15-8-6-5-7-13(15)11-18(16)14-9-10-14;;/h5-8,14,16H,3-4,9-12H2,1-2H3;2*1H
InChIKeyOOEJYFKQNRKEPM-UHFFFAOYSA-N
XLogP3.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methanol
CID 12953765
2-cyclopropyl-1-methyl-1,3-dihydroisoindole
CID 12953710
[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545236
2,4-dimethyl-1,4-dihydroisoquinolin-3-one;ethane
CID 142177778
1-benzyl-2-methyl-1,3-dihydroisoindole
CID 10585192
CID 15963515
CID 15963515
N-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)ethanamine
CID 10822718
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
CID 56658029
N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine
CID 70371674
2,4-diethyl-3,4-dihydro-1H-isoquinoline
CID 56971515
2-cyclopropyl-1,3-dihydroisoindole
CID 12953703

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride?
The IUPAC name of N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride (CID 12953776) is N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride?
The canonical SMILES for N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride is CCN(CC)CC1c2ccccc2CN1C1CC1.Cl.Cl.
What is the InChIKey of N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride?
The InChIKey is OOEJYFKQNRKEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.2ClH/c1-3-17(4-2)12-16-15-8-6-5-7-13(15)11-18(16)14-9-10-14;;/h5-8,14,16H,3-4,9-12H2,1-2H3;2*1H.
What are the key properties of N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride?
N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride has a molecular weight of 317.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methyl]-N-ethylethanamine;dihydrochloride is sourced from PubChem (CID 12953776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).