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Clomacran

C18H21ClN2 — CID 21382

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3
InChIKeyJFRLWWDJCFYFSU-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.87
Rot. Bonds4

About Clomacran

Clomacran (PubChem CID 21382) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound NameClomacran
PubChem CID21382
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
InChIInChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3
InChIKeyJFRLWWDJCFYFSU-UHFFFAOYSA-N
XLogP4.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3299322
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CID 11559708
6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856183
4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 22386894
3-[1-(4-chlorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029547
(3S,4S)-4-ethyl-3-methyl-1-phenyl-2,4-dihydroquinolin-3-amine
CID 153287574
2-Chloro-5,6,7,9,10,14B-hexahydro-5-methylisoquino(2,1-D)(1,4)benzodiazepine
CID 28645

Frequently Asked Questions

What is the IUPAC name of Clomacran?
The IUPAC name of Clomacran (CID 21382) is 3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for Clomacran?
The canonical SMILES for Clomacran is CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.
What is the InChIKey of Clomacran?
The InChIKey is JFRLWWDJCFYFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3.
What are the key properties of Clomacran?
Clomacran has a molecular weight of 300.83 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Clomacran is sourced from PubChem (CID 21382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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