2-(1-aminopropyl)-3,6-dihydroxybenzonitrile

C10H12N2O2 — CID 130061973

IUPAC2-(1-aminopropyl)-3,6-dihydroxybenzonitrile
SMILESCCC(N)c1c(O)ccc(O)c1C#N
InChIInChI=1S/C10H12N2O2/c1-2-7(12)10-6(5-11)8(13)3-4-9(10)14/h3-4,7,13-14H,2,12H2,1H3
InChIKeyDORWFQAZCSRNIN-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.38
Rot. Bonds2

About 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile

2-(1-aminopropyl)-3,6-dihydroxybenzonitrile (PubChem CID 130061973) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile.

Molecular Properties

Compound Name2-(1-aminopropyl)-3,6-dihydroxybenzonitrile
PubChem CID130061973
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2-(1-aminopropyl)-3,6-dihydroxybenzonitrile
SMILESCCC(N)c1c(O)ccc(O)c1C#N
InChIInChI=1S/C10H12N2O2/c1-2-7(12)10-6(5-11)8(13)3-4-9(10)14/h3-4,7,13-14H,2,12H2,1H3
InChIKeyDORWFQAZCSRNIN-UHFFFAOYSA-N
XLogP1.38
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
2-[(1S)-1-aminopropyl]-3-chlorophenol
CID 55254925
3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
2-(1-chloropropyl)-6-hydroxybenzonitrile
CID 89281146
2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
CID 55292448
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
CID 131172920
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
4-(1-aminopropyl)naphthalen-1-ol
CID 82263143

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile?
The IUPAC name of 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile (CID 130061973) is 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile.
What is the SMILES notation for 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile?
The canonical SMILES for 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile is CCC(N)c1c(O)ccc(O)c1C#N.
What is the InChIKey of 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile?
The InChIKey is DORWFQAZCSRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-7(12)10-6(5-11)8(13)3-4-9(10)14/h3-4,7,13-14H,2,12H2,1H3.
What are the key properties of 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile?
2-(1-aminopropyl)-3,6-dihydroxybenzonitrile has a molecular weight of 192.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)-3,6-dihydroxybenzonitrile is sourced from PubChem (CID 130061973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).