2-amino-6-[(2R)-2-aminobutoxy]benzonitrile

C11H15N3O — CID 69055287

IUPAC2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
SMILESCC[C@@H](N)COc1cccc(N)c1C#N
InChIInChI=1S/C11H15N3O/c1-2-8(13)7-15-11-5-3-4-10(14)9(11)6-12/h3-5,8H,2,7,13-14H2,1H3/t8-/m1/s1
InChIKeyLAOUBOGHNPFULJ-MRVPVSSYSA-N
MW205.26 g/mol
LogP1.26
Rot. Bonds4

About 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile

2-amino-6-[(2R)-2-aminobutoxy]benzonitrile (PubChem CID 69055287) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
PubChem CID69055287
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
SMILESCC[C@@H](N)COc1cccc(N)c1C#N
InChIInChI=1S/C11H15N3O/c1-2-8(13)7-15-11-5-3-4-10(14)9(11)6-12/h3-5,8H,2,7,13-14H2,1H3/t8-/m1/s1
InChIKeyLAOUBOGHNPFULJ-MRVPVSSYSA-N
XLogP1.26
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.26
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

2-amino-6-[(2R)-2-aminopropoxy]benzonitrile
CID 66746385
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
2,6-diethoxybenzonitrile
CID 3018118
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
CID 67400011
2-amino-6-[4-[5-butylnonan-5-yl(methyl)silyl]oxybutoxy]benzonitrile
CID 150024965
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 158310989
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-amino-6-sulfanylbenzonitrile
CID 91873913
[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
CID 66746462
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile?
The IUPAC name of 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile (CID 69055287) is 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile is CC[C@@H](N)COc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile?
The InChIKey is LAOUBOGHNPFULJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-2-8(13)7-15-11-5-3-4-10(14)9(11)6-12/h3-5,8H,2,7,13-14H2,1H3/t8-/m1/s1.
What are the key properties of 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile?
2-amino-6-[(2R)-2-aminobutoxy]benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2R)-2-aminobutoxy]benzonitrile is sourced from PubChem (CID 69055287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).