2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile

C9H16N4 — CID 61386763

IUPAC2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile
SMILESCCNCCCN(CC#N)CC#N
InChIInChI=1S/C9H16N4/c1-2-12-6-3-7-13(8-4-10)9-5-11/h12H,2-3,6-9H2,1H3
InChIKeyZNQRCUSDVPDJCB-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.34
Rot. Bonds7

About 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile

2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile (PubChem CID 61386763) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile
PubChem CID61386763
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile
SMILESCCNCCCN(CC#N)CC#N
InChIInChI=1S/C9H16N4/c1-2-12-6-3-7-13(8-4-10)9-5-11/h12H,2-3,6-9H2,1H3
InChIKeyZNQRCUSDVPDJCB-UHFFFAOYSA-N
XLogP0.34
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile (CID 61386763) is 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile is CCNCCCN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile?
The InChIKey is ZNQRCUSDVPDJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-2-12-6-3-7-13(8-4-10)9-5-11/h12H,2-3,6-9H2,1H3.
What are the key properties of 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile?
2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile has a molecular weight of 180.25 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile is sourced from PubChem (CID 61386763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).