2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile

C16H25N3 — CID 102623926

IUPAC2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
SMILESCCC(CC)CN(CC)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H25N3/c1-4-13(5-2)12-19(6-3)15-7-8-16(18)14(11-15)9-10-17/h7-8,11,13H,4-6,9,12,18H2,1-3H3
InChIKeyHGPQXHVKHRFSMB-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.60
Rot. Bonds7

About 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile

2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile (PubChem CID 102623926) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
PubChem CID102623926
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
SMILESCCC(CC)CN(CC)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H25N3/c1-4-13(5-2)12-19(6-3)15-7-8-16(18)14(11-15)9-10-17/h7-8,11,13H,4-6,9,12,18H2,1-3H3
InChIKeyHGPQXHVKHRFSMB-UHFFFAOYSA-N
XLogP3.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile (CID 102623926) is 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile is CCC(CC)CN(CC)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile?
The InChIKey is HGPQXHVKHRFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-4-13(5-2)12-19(6-3)15-7-8-16(18)14(11-15)9-10-17/h7-8,11,13H,4-6,9,12,18H2,1-3H3.
What are the key properties of 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile has a molecular weight of 259.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102623926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).