5-(propylaminomethyl)benzene-1,2,3-triol

C10H15NO3 — CID 160666536

IUPAC5-(propylaminomethyl)benzene-1,2,3-triol
SMILESCCCNCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-2-3-11-6-7-4-8(12)10(14)9(13)5-7/h4-5,11-14H,2-3,6H2,1H3
InChIKeyRMJKLZYQLNEOBM-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.30
Rot. Bonds4

About 5-(propylaminomethyl)benzene-1,2,3-triol

5-(propylaminomethyl)benzene-1,2,3-triol (PubChem CID 160666536) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 5-(propylaminomethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(propylaminomethyl)benzene-1,2,3-triol
PubChem CID160666536
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name5-(propylaminomethyl)benzene-1,2,3-triol
SMILESCCCNCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-2-3-11-6-7-4-8(12)10(14)9(13)5-7/h4-5,11-14H,2-3,6H2,1H3
InChIKeyRMJKLZYQLNEOBM-UHFFFAOYSA-N
XLogP1.30
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 45259502
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
3-(propylaminomethyl)phenol
CID 10725714
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
2-ethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 53256552
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
CID 114679353
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820468
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120228
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)benzene-1,2,3-triol?
The IUPAC name of 5-(propylaminomethyl)benzene-1,2,3-triol (CID 160666536) is 5-(propylaminomethyl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(propylaminomethyl)benzene-1,2,3-triol?
The canonical SMILES for 5-(propylaminomethyl)benzene-1,2,3-triol is CCCNCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(propylaminomethyl)benzene-1,2,3-triol?
The InChIKey is RMJKLZYQLNEOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-11-6-7-4-8(12)10(14)9(13)5-7/h4-5,11-14H,2-3,6H2,1H3.
What are the key properties of 5-(propylaminomethyl)benzene-1,2,3-triol?
5-(propylaminomethyl)benzene-1,2,3-triol has a molecular weight of 197.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)benzene-1,2,3-triol is sourced from PubChem (CID 160666536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).