2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile

C15H17ClN2O — CID 133364808

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCCC2OCCC12
InChIInChI=1S/C15H17ClN2O/c16-11-4-5-13(10(8-11)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-5,8,12,14-15,18H,1-3,6-7H2
InChIKeyCQQUKYHAZKIKNJ-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.58
Rot. Bonds2

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile

2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile (PubChem CID 133364808) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile
PubChem CID133364808
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCCC2OCCC12
InChIInChI=1S/C15H17ClN2O/c16-11-4-5-13(10(8-11)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-5,8,12,14-15,18H,1-3,6-7H2
InChIKeyCQQUKYHAZKIKNJ-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile with MolForge

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Related Compounds

N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364676
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
CID 100900398
5-chloro-2-[(2,3-dimethylcyclopentyl)amino]benzonitrile
CID 64908917
5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile
CID 133377675
(2R)-N-(4-chloro-2-cyanophenyl)oxolane-2-carboxamide
CID 126837214
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
CID 127909650
5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82717620
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 80601498
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
2-(4-chloro-2-iodoanilino)cyclopentane-1-carbonitrile
CID 107634993
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile (CID 133364808) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1NC1CCCC2OCCC12.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile?
The InChIKey is CQQUKYHAZKIKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-11-4-5-13(10(8-11)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-5,8,12,14-15,18H,1-3,6-7H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile?
2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile has a molecular weight of 276.77 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-5-chlorobenzonitrile is sourced from PubChem (CID 133364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).