4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile

C10H13N3O — CID 130715081

IUPAC4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile
SMILESCOC[C@H](N)c1cc(N)ccc1C#N
InChIInChI=1S/C10H13N3O/c1-14-6-10(13)9-4-8(12)3-2-7(9)5-11/h2-4,10H,6,12-13H2,1H3/t10-/m0/s1
InChIKeyUEGSSORZGMBEML-JTQLQIEISA-N
MW191.23 g/mol
LogP0.79
Rot. Bonds3

About 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile

4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile (PubChem CID 130715081) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile.

Molecular Properties

Compound Name4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile
PubChem CID130715081
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile
SMILESCOC[C@H](N)c1cc(N)ccc1C#N
InChIInChI=1S/C10H13N3O/c1-14-6-10(13)9-4-8(12)3-2-7(9)5-11/h2-4,10H,6,12-13H2,1H3/t10-/m0/s1
InChIKeyUEGSSORZGMBEML-JTQLQIEISA-N
XLogP0.79
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(1-amino-2-methoxyethyl)phenol
CID 55294234
3-[(1R)-1-amino-2-methoxyethyl]-2-chlorobenzonitrile
CID 131151165
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
CID 130744260
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
CID 66516228
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile?
The IUPAC name of 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile (CID 130715081) is 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile.
What is the SMILES notation for 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile?
The canonical SMILES for 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile is COC[C@H](N)c1cc(N)ccc1C#N.
What is the InChIKey of 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile?
The InChIKey is UEGSSORZGMBEML-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13N3O/c1-14-6-10(13)9-4-8(12)3-2-7(9)5-11/h2-4,10H,6,12-13H2,1H3/t10-/m0/s1.
What are the key properties of 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile?
4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile is sourced from PubChem (CID 130715081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).