4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile

C16H18N4 — CID 103937312

IUPAC4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile
SMILESCC[C@H](N)c1ccc(N(C)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H18N4/c1-3-15(18)16-9-8-14(11-19-16)20(2)13-6-4-12(10-17)5-7-13/h4-9,11,15H,3,18H2,1-2H3/t15-/m0/s1
InChIKeyGYMFPGHJQQGLSM-HNNXBMFYSA-N
MW266.35 g/mol
LogP3.13
Rot. Bonds4

About 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile

4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile (PubChem CID 103937312) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile
PubChem CID103937312
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile
SMILESCC[C@H](N)c1ccc(N(C)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H18N4/c1-3-15(18)16-9-8-14(11-19-16)20(2)13-6-4-12(10-17)5-7-13/h4-9,11,15H,3,18H2,1-2H3/t15-/m0/s1
InChIKeyGYMFPGHJQQGLSM-HNNXBMFYSA-N
XLogP3.13
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile (CID 103937312) is 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile is CC[C@H](N)c1ccc(N(C)c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile?
The InChIKey is GYMFPGHJQQGLSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N4/c1-3-15(18)16-9-8-14(11-19-16)20(2)13-6-4-12(10-17)5-7-13/h4-9,11,15H,3,18H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile?
4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile is sourced from PubChem (CID 103937312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).