3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile

C19H20N2 — CID 60918207

IUPAC3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCCc3ccccc32)c1
InChIInChI=1S/C19H20N2/c20-13-15-6-5-7-16(12-15)14-21-19-11-4-2-9-17-8-1-3-10-18(17)19/h1,3,5-8,10,12,19,21H,2,4,9,11,14H2
InChIKeyKVEGLLSPMCVIMB-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.12
Rot. Bonds3

About 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile

3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile (PubChem CID 60918207) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
PubChem CID60918207
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCCc3ccccc32)c1
InChIInChI=1S/C19H20N2/c20-13-15-6-5-7-16(12-15)14-21-19-11-4-2-9-17-8-1-3-10-18(17)19/h1,3,5-8,10,12,19,21H,2,4,9,11,14H2
InChIKeyKVEGLLSPMCVIMB-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzonitrile
CID 22608163
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
CID 43208274
3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
CID 63378992
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 75531448
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile
CID 79544753
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839
3-[[[3-(2-fluorophenyl)cyclobutyl]amino]methyl]benzonitrile
CID 60919127

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile (CID 60918207) is 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile is N#Cc1cccc(CNC2CCCCc3ccccc32)c1.
What is the InChIKey of 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile?
The InChIKey is KVEGLLSPMCVIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c20-13-15-6-5-7-16(12-15)14-21-19-11-4-2-9-17-8-1-3-10-18(17)19/h1,3,5-8,10,12,19,21H,2,4,9,11,14H2.
What are the key properties of 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile?
3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile is sourced from PubChem (CID 60918207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).