3-amino-3-decyltridecanenitrile

C23H46N2 — CID 22227625

IUPAC3-amino-3-decyltridecanenitrile
SMILESCCCCCCCCCCC(N)(CC#N)CCCCCCCCCC
InChIInChI=1S/C23H46N2/c1-3-5-7-9-11-13-15-17-19-23(25,21-22-24)20-18-16-14-12-10-8-6-4-2/h3-21,25H2,1-2H3
InChIKeyGZUVFNASGIEDLR-UHFFFAOYSA-N
MW350.64 g/mol
LogP7.66
Rot. Bonds19

About 3-amino-3-decyltridecanenitrile

3-amino-3-decyltridecanenitrile (PubChem CID 22227625) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-amino-3-decyltridecanenitrile.

Molecular Properties

Compound Name3-amino-3-decyltridecanenitrile
PubChem CID22227625
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC Name3-amino-3-decyltridecanenitrile
SMILESCCCCCCCCCCC(N)(CC#N)CCCCCCCCCC
InChIInChI=1S/C23H46N2/c1-3-5-7-9-11-13-15-17-19-23(25,21-22-24)20-18-16-14-12-10-8-6-4-2/h3-21,25H2,1-2H3
InChIKeyGZUVFNASGIEDLR-UHFFFAOYSA-N
XLogP7.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-decyltridecanenitrile?
The IUPAC name of 3-amino-3-decyltridecanenitrile (CID 22227625) is 3-amino-3-decyltridecanenitrile.
What is the SMILES notation for 3-amino-3-decyltridecanenitrile?
The canonical SMILES for 3-amino-3-decyltridecanenitrile is CCCCCCCCCCC(N)(CC#N)CCCCCCCCCC.
What is the InChIKey of 3-amino-3-decyltridecanenitrile?
The InChIKey is GZUVFNASGIEDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-3-5-7-9-11-13-15-17-19-23(25,21-22-24)20-18-16-14-12-10-8-6-4-2/h3-21,25H2,1-2H3.
What are the key properties of 3-amino-3-decyltridecanenitrile?
3-amino-3-decyltridecanenitrile has a molecular weight of 350.64 g/mol, XLogP of 7.66, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-decyltridecanenitrile is sourced from PubChem (CID 22227625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).