2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile

C14H19N3 — CID 82135654

IUPAC2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
SMILESN#CCc1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c15-6-5-13-3-1-4-14(11-13)12-17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5,7-10,12H2
InChIKeyAAMSZQVVWZCHLC-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.55
Rot. Bonds3

About 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile

2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile (PubChem CID 82135654) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
PubChem CID82135654
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
SMILESN#CCc1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c15-6-5-13-3-1-4-14(11-13)12-17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5,7-10,12H2
InChIKeyAAMSZQVVWZCHLC-UHFFFAOYSA-N
XLogP1.55
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
CID 90760326
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 82135611
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile (CID 82135654) is 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile is N#CCc1cccc(CN2CCCNCC2)c1.
What is the InChIKey of 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile?
The InChIKey is AAMSZQVVWZCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-6-5-13-3-1-4-14(11-13)12-17-9-2-7-16-8-10-17/h1,3-4,11,16H,2,5,7-10,12H2.
What are the key properties of 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile?
2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile is sourced from PubChem (CID 82135654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).