2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile

C12H15N5 — CID 80753646

IUPAC2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile
SMILESCCCNc1cccc(N(CC#N)CC#N)n1
InChIInChI=1S/C12H15N5/c1-2-8-15-11-4-3-5-12(16-11)17(9-6-13)10-7-14/h3-5H,2,8-10H2,1H3,(H,15,16)
InChIKeyMHBVVQCVYOVPAU-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.76
Rot. Bonds6

About 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile

2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile (PubChem CID 80753646) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile
PubChem CID80753646
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile
SMILESCCCNc1cccc(N(CC#N)CC#N)n1
InChIInChI=1S/C12H15N5/c1-2-8-15-11-4-3-5-12(16-11)17(9-6-13)10-7-14/h3-5H,2,8-10H2,1H3,(H,15,16)
InChIKeyMHBVVQCVYOVPAU-UHFFFAOYSA-N
XLogP1.76
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxyethyl-[6-(propylamino)-2-pyridinyl]amino]ethanol
CID 80797618
6-N-(cyclopropylmethyl)-6-N-ethyl-2-N-propylpyridine-2,6-diamine
CID 80838817
6-N-benzyl-6-N-ethyl-2-N-propylpyridine-2,6-diamine
CID 80753536
4-[methyl-[6-(propylamino)-2-pyridinyl]amino]benzonitrile
CID 80823294
6-N-[3-(dimethylamino)propyl]-6-N-ethyl-2-N-propylpyridine-2,6-diamine
CID 102998825
6-N-ethyl-6-N-phenyl-2-N-propylpyridine-2,6-diamine
CID 80755878
3-[ethyl-[6-(ethylamino)-2-pyridinyl]amino]propanenitrile
CID 80806487
6-N-propan-2-yl-2-N,6-N-dipropylpyridine-2,6-diamine
CID 80775315
3-[methyl-[[6-(propylamino)-2-pyridinyl]methyl]amino]propanenitrile
CID 79243775
2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile
CID 63588583
6-N-cycloheptyl-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80789572
6-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-propylpyridine-2,6-diamine
CID 80839586

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile (CID 80753646) is 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile is CCCNc1cccc(N(CC#N)CC#N)n1.
What is the InChIKey of 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile?
The InChIKey is MHBVVQCVYOVPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-2-8-15-11-4-3-5-12(16-11)17(9-6-13)10-7-14/h3-5H,2,8-10H2,1H3,(H,15,16).
What are the key properties of 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile?
2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile has a molecular weight of 229.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(propylamino)-2-pyridinyl]amino]acetonitrile is sourced from PubChem (CID 80753646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).