3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile

C11H12N4O — CID 13373834

IUPAC3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
SMILESCC(CC#N)N(N)c1nc2ccccc2o1
InChIInChI=1S/C11H12N4O/c1-8(6-7-12)15(13)11-14-9-4-2-3-5-10(9)16-11/h2-5,8H,6,13H2,1H3
InChIKeyPVKHGRDZZVZRPD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.81
Rot. Bonds3

About 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile

3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile (PubChem CID 13373834) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
PubChem CID13373834
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
SMILESCC(CC#N)N(N)c1nc2ccccc2o1
InChIInChI=1S/C11H12N4O/c1-8(6-7-12)15(13)11-14-9-4-2-3-5-10(9)16-11/h2-5,8H,6,13H2,1H3
InChIKeyPVKHGRDZZVZRPD-UHFFFAOYSA-N
XLogP1.81
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide
CID 14169922
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801
N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195
N-iodo-N-methyl-1,3-benzoxazol-2-amine
CID 142874451
4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
CID 59164586
N'-(1,3-benzoxazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 61034495
4-[2-[1,3-benzoxazol-2-yl(methyl)amino]propyl]phenol
CID 71853717
N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
CID 80672616
3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 13373822
N-(3-methylbutyl)-N-phenyl-1,3-benzoxazol-2-amine
CID 57475909
3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987730
3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 14169853

Frequently Asked Questions

What is the IUPAC name of 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile?
The IUPAC name of 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile (CID 13373834) is 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile.
What is the SMILES notation for 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile?
The canonical SMILES for 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile is CC(CC#N)N(N)c1nc2ccccc2o1.
What is the InChIKey of 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile?
The InChIKey is PVKHGRDZZVZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8(6-7-12)15(13)11-14-9-4-2-3-5-10(9)16-11/h2-5,8H,6,13H2,1H3.
What are the key properties of 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile?
3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile is sourced from PubChem (CID 13373834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).