2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole

C22H21Cl2N — CID 118282967

IUPAC2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
SMILESCC(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc3ccccc3c2C1
InChIInChI=1S/C22H21Cl2N/c1-15(6-7-16-8-11-21(23)22(24)12-16)25-13-18-10-9-17-4-2-3-5-19(17)20(18)14-25/h2-5,8-12,15H,6-7,13-14H2,1H3
InChIKeySNYFWQWLZIRNKD-UHFFFAOYSA-N
MW370.32 g/mol
LogP6.48
Rot. Bonds4

About 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole

2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole (PubChem CID 118282967) has the molecular formula C22H21Cl2N and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
PubChem CID118282967
Molecular FormulaC22H21Cl2N
Molecular Weight370.32 g/mol
Exact Mass369.11
IUPAC Name2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
SMILESCC(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc3ccccc3c2C1
InChIInChI=1S/C22H21Cl2N/c1-15(6-7-16-8-11-21(23)22(24)12-16)25-13-18-10-9-17-4-2-3-5-19(17)20(18)14-25/h2-5,8-12,15H,6-7,13-14H2,1H3
InChIKeySNYFWQWLZIRNKD-UHFFFAOYSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole with MolForge

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Related Compounds

n-Methyl sertraline
CID 18642483
(6S,10bR)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646516
6-(3,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 44384230
(6S,10bS)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646512
rac-trans-N-Methyl Sertraline Hydrochloride
CID 54587681
(E)-3-(4-chlorophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044326
US10207991, Ex. Cpd. No. 4
CID 71276953
US10207991, Ex. Cpd. No. 9
CID 118282963
5,6-Dichloro-1,3-diphenyl-2,3-dihydro-1H-isoindole
CID 44360698
(E)-3-(4-chlorophenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 12884227
US10207991, Ex. Cpd. No. 5
CID 71276955
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-methyl-1,3-dihydroisoindole
CID 117784385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole (CID 118282967) is 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole is CC(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc3ccccc3c2C1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole?
The InChIKey is SNYFWQWLZIRNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N/c1-15(6-7-16-8-11-21(23)22(24)12-16)25-13-18-10-9-17-4-2-3-5-19(17)20(18)14-25/h2-5,8-12,15H,6-7,13-14H2,1H3.
What are the key properties of 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole?
2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole has a molecular weight of 370.32 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole is sourced from PubChem (CID 118282967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).