4-(2,3-diaminophenyl)butan-1-ol

C10H16N2O — CID 67906249

IUPAC4-(2,3-diaminophenyl)butan-1-ol
SMILESNc1cccc(CCCCO)c1N
InChIInChI=1S/C10H16N2O/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-6,13H,1-2,4,7,11-12H2
InChIKeyZHLMVFNAPZGNSJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.17
Rot. Bonds4

About 4-(2,3-diaminophenyl)butan-1-ol

4-(2,3-diaminophenyl)butan-1-ol (PubChem CID 67906249) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(2,3-diaminophenyl)butan-1-ol.

Molecular Properties

Compound Name4-(2,3-diaminophenyl)butan-1-ol
PubChem CID67906249
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-(2,3-diaminophenyl)butan-1-ol
SMILESNc1cccc(CCCCO)c1N
InChIInChI=1S/C10H16N2O/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-6,13H,1-2,4,7,11-12H2
InChIKeyZHLMVFNAPZGNSJ-UHFFFAOYSA-N
XLogP1.17
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-(2-iodophenyl)pentan-1-ol
CID 54534561
2-butyl-6-octylaniline
CID 154074002
benzene-1,2-diamine;3-(2,5-diaminophenyl)propan-1-ol
CID 174915538
4-(10-hydroxydecyl)isoindole-1,3-dione
CID 118982082
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
4-tetracen-1-ylbutan-1-ol
CID 87369368
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CID 54569508

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-diaminophenyl)butan-1-ol?
The IUPAC name of 4-(2,3-diaminophenyl)butan-1-ol (CID 67906249) is 4-(2,3-diaminophenyl)butan-1-ol.
What is the SMILES notation for 4-(2,3-diaminophenyl)butan-1-ol?
The canonical SMILES for 4-(2,3-diaminophenyl)butan-1-ol is Nc1cccc(CCCCO)c1N.
What is the InChIKey of 4-(2,3-diaminophenyl)butan-1-ol?
The InChIKey is ZHLMVFNAPZGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h3,5-6,13H,1-2,4,7,11-12H2.
What are the key properties of 4-(2,3-diaminophenyl)butan-1-ol?
4-(2,3-diaminophenyl)butan-1-ol has a molecular weight of 180.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-diaminophenyl)butan-1-ol is sourced from PubChem (CID 67906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).