(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile

C18H26N2O — CID 1096888

IUPAC(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile
SMILESCCN(CC)C[C@@H](C)C[C@]1(C#N)OCCc2ccccc21
InChIInChI=1S/C18H26N2O/c1-4-20(5-2)13-15(3)12-18(14-19)17-9-7-6-8-16(17)10-11-21-18/h6-9,15H,4-5,10-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyJPFKQNXJZKBQNN-MAUKXSAKSA-N
MW286.42 g/mol
LogP3.35
Rot. Bonds6

About (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile

(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile (PubChem CID 1096888) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile
PubChem CID1096888
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile
SMILESCCN(CC)C[C@@H](C)C[C@]1(C#N)OCCc2ccccc21
InChIInChI=1S/C18H26N2O/c1-4-20(5-2)13-15(3)12-18(14-19)17-9-7-6-8-16(17)10-11-21-18/h6-9,15H,4-5,10-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyJPFKQNXJZKBQNN-MAUKXSAKSA-N
XLogP3.35
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]-N,N-diethylpropan-1-amine;dihydrochloride
CID 52997744
2-(2-methylbutyl)-1,3-dihydroindene-2-carbonitrile
CID 65407468
2-[2-(diethylamino)ethylamino]-1,3-dihydroindene-2-carbonitrile
CID 54889326
1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde
CID 12781280
2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65407860
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-2,3-dihydroindene-1-carbonitrile
CID 79123347
1-(1-hydroxy-2,3-dihydroinden-1-yl)cyclopentane-1-carbonitrile
CID 79130011
4-ethyl-1-(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)cyclohexane-1-carbonitrile
CID 79115229
(1S)-1-(2-methylpropyl)-2,3-dihydroinden-1-ol
CID 138978133
1-(butan-2-ylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 54908045
5-(2-methylbutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147296
spiro[1,2-dihydroindene-3,2'-oxetane]
CID 84618292

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile?
The IUPAC name of (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile (CID 1096888) is (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile.
What is the SMILES notation for (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile?
The canonical SMILES for (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile is CCN(CC)C[C@@H](C)C[C@]1(C#N)OCCc2ccccc21.
What is the InChIKey of (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile?
The InChIKey is JPFKQNXJZKBQNN-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-20(5-2)13-15(3)12-18(14-19)17-9-7-6-8-16(17)10-11-21-18/h6-9,15H,4-5,10-13H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile?
(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile is sourced from PubChem (CID 1096888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).