acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate

C13H25N5O — CID 158581609

IUPACacetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate
SMILESCC#N.NCCc1ccnc(CCN)c1CCN.O
InChIInChI=1S/C11H20N4.C2H3N.H2O/c12-5-1-9-4-8-15-11(3-7-14)10(9)2-6-13;1-2-3;/h4,8H,1-3,5-7,12-14H2;1H3;1H2
InChIKeyZQIGHSYGJKIZSQ-UHFFFAOYSA-N
MW267.38 g/mol
LogP-0.71
Rot. Bonds6

About acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate

acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate (PubChem CID 158581609) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate.

Molecular Properties

Compound Nameacetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate
PubChem CID158581609
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Nameacetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate
SMILESCC#N.NCCc1ccnc(CCN)c1CCN.O
InChIInChI=1S/C11H20N4.C2H3N.H2O/c12-5-1-9-4-8-15-11(3-7-14)10(9)2-6-13;1-2-3;/h4,8H,1-3,5-7,12-14H2;1H3;1H2
InChIKeyZQIGHSYGJKIZSQ-UHFFFAOYSA-N
XLogP-0.71
TPSA146.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate?
The IUPAC name of acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate (CID 158581609) is acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate.
What is the SMILES notation for acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate?
The canonical SMILES for acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate is CC#N.NCCc1ccnc(CCN)c1CCN.O.
What is the InChIKey of acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate?
The InChIKey is ZQIGHSYGJKIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4.C2H3N.H2O/c12-5-1-9-4-8-15-11(3-7-14)10(9)2-6-13;1-2-3;/h4,8H,1-3,5-7,12-14H2;1H3;1H2.
What are the key properties of acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate?
acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate has a molecular weight of 267.38 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[2,3-bis(2-aminoethyl)-4-pyridinyl]ethanamine;hydrate is sourced from PubChem (CID 158581609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).