3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid

C20H28N2O3 — CID 66680084

IUPAC3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cccnc1
InChIInChI=1S/C14H23NO.C6H5NO2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;8-6(9)5-2-1-3-7-4-5/h6-9,11,14,16H,5,10H2,1-4H3;1-4H,(H,8,9)/t11-,14+;/m0./s1
InChIKeyKOZJRIBIICKASP-YECZQDJWSA-N
MW344.46 g/mol
LogP3.86
Rot. Bonds6

About 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid

3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid (PubChem CID 66680084) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid
PubChem CID66680084
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cccnc1
InChIInChI=1S/C14H23NO.C6H5NO2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;8-6(9)5-2-1-3-7-4-5/h6-9,11,14,16H,5,10H2,1-4H3;1-4H,(H,8,9)/t11-,14+;/m0./s1
InChIKeyKOZJRIBIICKASP-YECZQDJWSA-N
XLogP3.86
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
CID 90279936
3-[1-[[5-(dimethylamino)-3-(3-hydroxyphenyl)-2,4-dimethylpentyl]-methylamino]-2-methylpentan-3-yl]phenol
CID 123630245
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 71558543
1-(dimethylamino)ethanol;pyridine-3-carboxylic acid
CID 23620885
3-[(2R,3R)-1-(dibenzylamino)-2-methylpentan-3-yl]phenol
CID 118204770
3-[(2R)-4-(dimethylamino)-3-methylbutan-2-yl]phenol
CID 70853706
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid?
The IUPAC name of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid (CID 66680084) is 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid?
The canonical SMILES for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid is CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cccnc1.
What is the InChIKey of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid?
The InChIKey is KOZJRIBIICKASP-YECZQDJWSA-N. The full InChI is InChI=1S/C14H23NO.C6H5NO2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;8-6(9)5-2-1-3-7-4-5/h6-9,11,14,16H,5,10H2,1-4H3;1-4H,(H,8,9)/t11-,14+;/m0./s1.
What are the key properties of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid?
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid is sourced from PubChem (CID 66680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).