4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol

C16H25NO3 — CID 107730932

IUPAC4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)C1CCCCCC1
InChIInChI=1S/C16H25NO3/c1-11(12-6-4-2-3-5-7-12)17-10-13-8-9-14(18)16(20)15(13)19/h8-9,11-12,17-20H,2-7,10H2,1H3/t11-/m1/s1
InChIKeyIVPMKIRPLNSUGU-LLVKDONJSA-N
MW279.38 g/mol
LogP3.25
Rot. Bonds4

About 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol

4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol (PubChem CID 107730932) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
PubChem CID107730932
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)C1CCCCCC1
InChIInChI=1S/C16H25NO3/c1-11(12-6-4-2-3-5-7-12)17-10-13-8-9-14(18)16(20)15(13)19/h8-9,11-12,17-20H,2-7,10H2,1H3/t11-/m1/s1
InChIKeyIVPMKIRPLNSUGU-LLVKDONJSA-N
XLogP3.25
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.25
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'}

Analyze 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2-[[[(1S)-1-cyclopentylethyl]amino]methyl]phenol
CID 81386738
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-6-methylphenol
CID 113355725
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953590
4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
CID 81389866
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-6-methoxyphenol
CID 81389459
1-cyclohexyl-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 63479047
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81391191
1-[[[(1R)-1-cyclohexylethyl]amino]methyl]naphthalen-2-ol
CID 81388297
2-[(1-cyclohexylethylamino)methyl]-6-methylpyridin-3-ol
CID 79032200
methyl 2-[2-[[[(1R)-1-cyclohexylethyl]amino]methyl]phenyl]acetate
CID 115462242
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
CID 63453704

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol (CID 107730932) is 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol is C[C@@H](NCc1ccc(O)c(O)c1O)C1CCCCCC1.
What is the InChIKey of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is IVPMKIRPLNSUGU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(12-6-4-2-3-5-7-12)17-10-13-8-9-14(18)16(20)15(13)19/h8-9,11-12,17-20H,2-7,10H2,1H3/t11-/m1/s1.
What are the key properties of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol?
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 279.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).