3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile

C12H17N3 — CID 61450672

IUPAC3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile
SMILESCCN(Cc1ccncc1)C(C)CC#N
InChIInChI=1S/C12H17N3/c1-3-15(11(2)4-7-13)10-12-5-8-14-9-6-12/h5-6,8-9,11H,3-4,10H2,1-2H3
InChIKeyFLABASKOZMWHFT-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.21
Rot. Bonds5

About 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile

3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile (PubChem CID 61450672) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile
PubChem CID61450672
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile
SMILESCCN(Cc1ccncc1)C(C)CC#N
InChIInChI=1S/C12H17N3/c1-3-15(11(2)4-7-13)10-12-5-8-14-9-6-12/h5-6,8-9,11H,3-4,10H2,1-2H3
InChIKeyFLABASKOZMWHFT-UHFFFAOYSA-N
XLogP2.21
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(thiophen-2-ylmethyl)amino]butanenitrile
CID 61436724
1-N,3-N-diethyl-3-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 62431481
2-N-ethyl-3-methyl-1-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 62431127
2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
CID 54947943
2-[ethyl(pyridin-4-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 76915276
1-N-cyclopropyl-4-N-ethyl-4-N-(pyridin-4-ylmethyl)pentane-1,4-diamine
CID 55074275
3-[ethyl(pyridin-4-ylmethyl)amino]-2-methylbutanehydrazide
CID 79408797
N-ethyl-1-(4-ethylphenyl)-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450895
1-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450542
N-ethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450546
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
1-cyclopentyl-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 55034763

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile?
The IUPAC name of 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile (CID 61450672) is 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile.
What is the SMILES notation for 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile?
The canonical SMILES for 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile is CCN(Cc1ccncc1)C(C)CC#N.
What is the InChIKey of 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile?
The InChIKey is FLABASKOZMWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-15(11(2)4-7-13)10-12-5-8-14-9-6-12/h5-6,8-9,11H,3-4,10H2,1-2H3.
What are the key properties of 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile?
3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile is sourced from PubChem (CID 61450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).