2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile

C11H15N3O2 — CID 171881237

IUPAC2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile
SMILESN#Cc1c(N)cccc1C(O)C(O)CCN
InChIInChI=1S/C11H15N3O2/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,10-11,15-16H,4-5,12,14H2
InChIKeyDXLYXMJWVPRDNI-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.12
Rot. Bonds4

About 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile

2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile (PubChem CID 171881237) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile.

Molecular Properties

Compound Name2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile
PubChem CID171881237
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile
SMILESN#Cc1c(N)cccc1C(O)C(O)CCN
InChIInChI=1S/C11H15N3O2/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,10-11,15-16H,4-5,12,14H2
InChIKeyDXLYXMJWVPRDNI-UHFFFAOYSA-N
XLogP-0.12
TPSA116.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
CID 171857933
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-amino-6-sulfanylbenzonitrile
CID 91873913

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile?
The IUPAC name of 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile (CID 171881237) is 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile.
What is the SMILES notation for 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile?
The canonical SMILES for 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile is N#Cc1c(N)cccc1C(O)C(O)CCN.
What is the InChIKey of 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile?
The InChIKey is DXLYXMJWVPRDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,10-11,15-16H,4-5,12,14H2.
What are the key properties of 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile?
2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile has a molecular weight of 221.26 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile is sourced from PubChem (CID 171881237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).