5-(3-aminopropyl)-2,4-dihydroxybenzonitrile

C10H12N2O2 — CID 117282929

IUPAC5-(3-aminopropyl)-2,4-dihydroxybenzonitrile
SMILESN#Cc1cc(CCCN)c(O)cc1O
InChIInChI=1S/C10H12N2O2/c11-3-1-2-7-4-8(6-12)10(14)5-9(7)13/h4-5,13-14H,1-3,11H2
InChIKeyVFXOTECDUNGDQZ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.86
Rot. Bonds3

About 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile

5-(3-aminopropyl)-2,4-dihydroxybenzonitrile (PubChem CID 117282929) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile.

Molecular Properties

Compound Name5-(3-aminopropyl)-2,4-dihydroxybenzonitrile
PubChem CID117282929
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-(3-aminopropyl)-2,4-dihydroxybenzonitrile
SMILESN#Cc1cc(CCCN)c(O)cc1O
InChIInChI=1S/C10H12N2O2/c11-3-1-2-7-4-8(6-12)10(14)5-9(7)13/h4-5,13-14H,1-3,11H2
InChIKeyVFXOTECDUNGDQZ-UHFFFAOYSA-N
XLogP0.86
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxy-5-(2-hydroxypropyl)benzonitrile
CID 117283464
5-(2-aminoethyl)benzene-1,2,4-triol chloride
CID 23615875
2-(4-aminobutyl)-4,5-difluorophenol
CID 117289972
2-(3-aminopropyl)-4-bromo-5-fluorophenol
CID 83900240
3-(3-aminopropyl)naphthalen-2-ol
CID 117290164
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
2-(4-aminobutyl)-4-bromo-5-fluorophenol
CID 117409491
2-(3-aminopropyl)-4-bromo-6-fluorophenol
CID 83900251
4-(3-aminopropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84787142
5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
CID 117297311
2-(3-aminopropyl)-4-chloro-5-propan-2-ylphenol
CID 117328035

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile?
The IUPAC name of 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile (CID 117282929) is 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile.
What is the SMILES notation for 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile?
The canonical SMILES for 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile is N#Cc1cc(CCCN)c(O)cc1O.
What is the InChIKey of 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile?
The InChIKey is VFXOTECDUNGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-3-1-2-7-4-8(6-12)10(14)5-9(7)13/h4-5,13-14H,1-3,11H2.
What are the key properties of 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile?
5-(3-aminopropyl)-2,4-dihydroxybenzonitrile has a molecular weight of 192.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2,4-dihydroxybenzonitrile is sourced from PubChem (CID 117282929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).