2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile

C15H15N3 — CID 107935975

IUPAC2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccccc1C#N)c1ccncc1
InChIInChI=1S/C15H15N3/c1-12(13-6-8-17-9-7-13)18-11-15-5-3-2-4-14(15)10-16/h2-9,12,18H,11H2,1H3/t12-/m0/s1
InChIKeyFDMDUBXTELPREG-LBPRGKRZSA-N
MW237.31 g/mol
LogP2.80
Rot. Bonds4

About 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile

2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile (PubChem CID 107935975) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
PubChem CID107935975
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccccc1C#N)c1ccncc1
InChIInChI=1S/C15H15N3/c1-12(13-6-8-17-9-7-13)18-11-15-5-3-2-4-14(15)10-16/h2-9,12,18H,11H2,1H3/t12-/m0/s1
InChIKeyFDMDUBXTELPREG-LBPRGKRZSA-N
XLogP2.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581
N-[(2-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43178816
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406440
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
(1S)-N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 81409770
2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 103851300

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile (CID 107935975) is 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile is C[C@H](NCc1ccccc1C#N)c1ccncc1.
What is the InChIKey of 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile?
The InChIKey is FDMDUBXTELPREG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3/c1-12(13-6-8-17-9-7-13)18-11-15-5-3-2-4-14(15)10-16/h2-9,12,18H,11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile?
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile has a molecular weight of 237.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 107935975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).