2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile

C15H23N3O2 — CID 102624100

IUPAC2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile
SMILESCOCCCN(CCOC)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H23N3O2/c1-19-10-3-8-18(9-11-20-2)14-4-5-15(17)13(12-14)6-7-16/h4-5,12H,3,6,8-11,17H2,1-2H3
InChIKeyNQHXTHCYSPXUOM-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.82
Rot. Bonds9

About 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile

2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile (PubChem CID 102624100) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile
PubChem CID102624100
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile
SMILESCOCCCN(CCOC)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H23N3O2/c1-19-10-3-8-18(9-11-20-2)14-4-5-15(17)13(12-14)6-7-16/h4-5,12H,3,6,8-11,17H2,1-2H3
InChIKeyNQHXTHCYSPXUOM-UHFFFAOYSA-N
XLogP1.82
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile (CID 102624100) is 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile is COCCCN(CCOC)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile?
The InChIKey is NQHXTHCYSPXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-19-10-3-8-18(9-11-20-2)14-4-5-15(17)13(12-14)6-7-16/h4-5,12H,3,6,8-11,17H2,1-2H3.
What are the key properties of 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile has a molecular weight of 277.37 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).