2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile

C14H19N3 — CID 62743142

IUPAC2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCc1ccncc1
InChIInChI=1S/C14H19N3/c15-10-13-4-2-1-3-5-14(13)17-11-12-6-8-16-9-7-12/h6-9,13-14,17H,1-5,11H2
InChIKeyMRSMCSIWNVLOSE-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.64
Rot. Bonds3

About 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile

2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile (PubChem CID 62743142) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile
PubChem CID62743142
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCc1ccncc1
InChIInChI=1S/C14H19N3/c15-10-13-4-2-1-3-5-14(13)17-11-12-6-8-16-9-7-12/h6-9,13-14,17H,1-5,11H2
InChIKeyMRSMCSIWNVLOSE-UHFFFAOYSA-N
XLogP2.64
TPSA48.71 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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile (CID 62743142) is 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile?
The InChIKey is MRSMCSIWNVLOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-10-13-4-2-1-3-5-14(13)17-11-12-6-8-16-9-7-12/h6-9,13-14,17H,1-5,11H2.
What are the key properties of 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile?
2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).