1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine

C13H12Cl3N — CID 123235689

IUPAC1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine
SMILESCC1=C(CCl)/N=C(/Cl)c2ccc(Cl)cc2CC1
InChIInChI=1S/C13H12Cl3N/c1-8-2-3-9-6-10(15)4-5-11(9)13(16)17-12(8)7-14/h4-6H,2-3,7H2,1H3/b12-8?,17-13+
InChIKeyGDMFUHNCTYYWOR-HTBOCZJLSA-N
MW288.61 g/mol
LogP4.78
Rot. Bonds1

About 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine

1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine (PubChem CID 123235689) has the molecular formula C13H12Cl3N and a molecular weight of 288.61 g/mol. Its IUPAC name is 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine.

Molecular Properties

Compound Name1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine
PubChem CID123235689
Molecular FormulaC13H12Cl3N
Molecular Weight288.61 g/mol
Exact Mass287.00
IUPAC Name1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine
SMILESCC1=C(CCl)/N=C(/Cl)c2ccc(Cl)cc2CC1
InChIInChI=1S/C13H12Cl3N/c1-8-2-3-9-6-10(15)4-5-11(9)13(16)17-12(8)7-14/h4-6H,2-3,7H2,1H3/b12-8?,17-13+
InChIKeyGDMFUHNCTYYWOR-HTBOCZJLSA-N
XLogP4.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
CID 142278146
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CID 174673437
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CID 142251758
13-chloro-5-methyl-2-methylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 18715337
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6-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 84619132
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-one
CID 143166068
8-chloro-5,6-dihydrochrysene
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6-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
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Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine?
The IUPAC name of 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine (CID 123235689) is 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine.
What is the SMILES notation for 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine?
The canonical SMILES for 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine is CC1=C(CCl)/N=C(/Cl)c2ccc(Cl)cc2CC1.
What is the InChIKey of 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine?
The InChIKey is GDMFUHNCTYYWOR-HTBOCZJLSA-N. The full InChI is InChI=1S/C13H12Cl3N/c1-8-2-3-9-6-10(15)4-5-11(9)13(16)17-12(8)7-14/h4-6H,2-3,7H2,1H3/b12-8?,17-13+.
What are the key properties of 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine?
1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine has a molecular weight of 288.61 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine is sourced from PubChem (CID 123235689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).