2-(1,5-diamino-2-hydroxypentoxy)benzonitrile

C12H17N3O2 — CID 70528278

IUPAC2-(1,5-diamino-2-hydroxypentoxy)benzonitrile
SMILESN#Cc1ccccc1OC(N)C(O)CCCN
InChIInChI=1S/C12H17N3O2/c13-7-3-5-10(16)12(15)17-11-6-2-1-4-9(11)8-14/h1-2,4,6,10,12,16H,3,5,7,13,15H2
InChIKeyMEHIKLLRXBLVHM-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.32
Rot. Bonds6

About 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile

2-(1,5-diamino-2-hydroxypentoxy)benzonitrile (PubChem CID 70528278) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile.

Molecular Properties

Compound Name2-(1,5-diamino-2-hydroxypentoxy)benzonitrile
PubChem CID70528278
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(1,5-diamino-2-hydroxypentoxy)benzonitrile
SMILESN#Cc1ccccc1OC(N)C(O)CCCN
InChIInChI=1S/C12H17N3O2/c13-7-3-5-10(16)12(15)17-11-6-2-1-4-9(11)8-14/h1-2,4,6,10,12,16H,3,5,7,13,15H2
InChIKeyMEHIKLLRXBLVHM-UHFFFAOYSA-N
XLogP0.32
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile?
The IUPAC name of 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile (CID 70528278) is 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile.
What is the SMILES notation for 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile?
The canonical SMILES for 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile is N#Cc1ccccc1OC(N)C(O)CCCN.
What is the InChIKey of 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile?
The InChIKey is MEHIKLLRXBLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-7-3-5-10(16)12(15)17-11-6-2-1-4-9(11)8-14/h1-2,4,6,10,12,16H,3,5,7,13,15H2.
What are the key properties of 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile?
2-(1,5-diamino-2-hydroxypentoxy)benzonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-diamino-2-hydroxypentoxy)benzonitrile is sourced from PubChem (CID 70528278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).