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

C16H17N3 — CID 104930155

IUPAC3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN[C@H](C)c1ccccn1
InChIInChI=1S/C16H17N3/c1-12-9-14(10-17)6-7-15(12)11-19-13(2)16-5-3-4-8-18-16/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1
InChIKeyFKFIXDCVBYHXHD-CYBMUJFWSA-N
MW251.33 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile

3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile (PubChem CID 104930155) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
PubChem CID104930155
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN[C@H](C)c1ccccn1
InChIInChI=1S/C16H17N3/c1-12-9-14(10-17)6-7-15(12)11-19-13(2)16-5-3-4-8-18-16/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1
InChIKeyFKFIXDCVBYHXHD-CYBMUJFWSA-N
XLogP3.11
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-chloro-2-methylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 104868538
3-methyl-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 60929772
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
1-pyridin-2-yl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43181287
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile (CID 104930155) is 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CN[C@H](C)c1ccccn1.
What is the InChIKey of 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile?
The InChIKey is FKFIXDCVBYHXHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-9-14(10-17)6-7-15(12)11-19-13(2)16-5-3-4-8-18-16/h3-9,13,19H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile?
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 104930155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).