4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol

C17H25NO3 — CID 103953120

IUPAC4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
SMILESCC1(C)C2CCC1(C)C(NCc1ccc(O)c(O)c1O)C2
InChIInChI=1S/C17H25NO3/c1-16(2)11-6-7-17(16,3)13(8-11)18-9-10-4-5-12(19)15(21)14(10)20/h4-5,11,13,18-21H,6-9H2,1-3H3
InChIKeyWKZWIQCTTUGMCA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.11
Rot. Bonds3

About 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol

4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol (PubChem CID 103953120) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
PubChem CID103953120
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
SMILESCC1(C)C2CCC1(C)C(NCc1ccc(O)c(O)c1O)C2
InChIInChI=1S/C17H25NO3/c1-16(2)11-6-7-17(16,3)13(8-11)18-9-10-4-5-12(19)15(21)14(10)20/h4-5,11,13,18-21H,6-9H2,1-3H3
InChIKeyWKZWIQCTTUGMCA-UHFFFAOYSA-N
XLogP3.11
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenol
CID 63427518
N-[(2-bromo-5-chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 66161061
1,7,7-trimethyl-N-(pyridin-4-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222723
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
CID 65347721
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 23619995
(1S)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 139370439
1,7,7-trimethyl-N-(1H-pyrrol-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 66408508
(1S,2S,4S)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 46831020
N-[(5-ethylthiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 55221859
(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 99846801
1,7,7-trimethyl-N-[(3-methylfuran-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115651580
(1R,2R,4R)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine;dihydrochloride
CID 118989555

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol (CID 103953120) is 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol is CC1(C)C2CCC1(C)C(NCc1ccc(O)c(O)c1O)C2.
What is the InChIKey of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol?
The InChIKey is WKZWIQCTTUGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)11-6-7-17(16,3)13(8-11)18-9-10-4-5-12(19)15(21)14(10)20/h4-5,11,13,18-21H,6-9H2,1-3H3.
What are the key properties of 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol?
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol has a molecular weight of 291.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).