2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile

C16H21N3 — CID 163840181

IUPAC2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)CC1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C16H21N3/c17-12-15(13-18)11-14-5-7-16(8-6-14)19-9-3-1-2-4-10-19/h5,7-8,14-15H,1-4,6,9-11H2
InChIKeyOLHBAXQHARMQQM-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.38
Rot. Bonds3

About 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile

2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile (PubChem CID 163840181) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile
PubChem CID163840181
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile
SMILESN#CC(C#N)CC1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C16H21N3/c17-12-15(13-18)11-14-5-7-16(8-6-14)19-9-3-1-2-4-10-19/h5,7-8,14-15H,1-4,6,9-11H2
InChIKeyOLHBAXQHARMQQM-UHFFFAOYSA-N
XLogP3.38
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-(azepan-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 3614365
2-[[4-(Azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
CID 143617860
2-[[4-(Azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
CID 163426440
4-Ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane
CID 123431563
1-(1-Cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane
CID 138507869
N-[(1,7-dimethyl-2,3,4,5,5a,9a-hexahydro-1-benzazepin-5-yl)methyl]-N-methylprop-1-en-2-amine
CID 141781985
N,1-dimethyl-N-prop-1-en-2-yl-2,3,4,5,5a,9a-hexahydro-1-benzazepin-5-amine
CID 141782062
N,N,1,5-tetramethyl-2,3,4,5,5a,9a-hexahydro-1-benzazepin-7-amine
CID 141782121
(4S)-4-ethyl-1-(2-ethylcyclohexa-1,3-dien-1-yl)azepane
CID 143370069
4-(Azepan-1-yl)cyclohex-2-ene-1-carbonitrile
CID 151253257
9-(4,6,7,8,9,10-Hexahydropyrido[1,2-a]azepin-10-yl)pyrido[1,2-a]azepine
CID 173099993
2-[(2Z,4Z)-hexa-2,4-dienyl]-1-methyl-4,5,5a,9a-tetrahydro-1-benzazepine
CID 173855544

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile?
The IUPAC name of 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile (CID 163840181) is 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile is N#CC(C#N)CC1C=CC(N2CCCCCC2)=CC1.
What is the InChIKey of 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile?
The InChIKey is OLHBAXQHARMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-12-15(13-18)11-14-5-7-16(8-6-14)19-9-3-1-2-4-10-19/h5,7-8,14-15H,1-4,6,9-11H2.
What are the key properties of 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile?
2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile has a molecular weight of 255.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-yl)cyclohexa-2,4-dien-1-yl]methyl]propanedinitrile is sourced from PubChem (CID 163840181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).