3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile

C16H19BrN2 — CID 86793846

IUPAC3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(NC2CCc3cc(Br)ccc32)C1
InChIInChI=1S/C16H19BrN2/c17-13-5-6-15-12(9-13)4-7-16(15)19-14-3-1-2-11(8-14)10-18/h5-6,9,11,14,16,19H,1-4,7-8H2
InChIKeyDGKMEQLSBINKFE-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.11
Rot. Bonds2

About 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile

3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 86793846) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile
PubChem CID86793846
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(NC2CCc3cc(Br)ccc32)C1
InChIInChI=1S/C16H19BrN2/c17-13-5-6-15-12(9-13)4-7-16(15)19-14-3-1-2-11(8-14)10-18/h5-6,9,11,14,16,19H,1-4,7-8H2
InChIKeyDGKMEQLSBINKFE-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile (CID 86793846) is 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile is N#CC1CCCC(NC2CCc3cc(Br)ccc32)C1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is DGKMEQLSBINKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c17-13-5-6-15-12(9-13)4-7-16(15)19-14-3-1-2-11(8-14)10-18/h5-6,9,11,14,16,19H,1-4,7-8H2.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile?
3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 319.25 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 86793846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).