5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine

C20H28N2O3 — CID 170973974

IUPAC5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C12H12N2O.C8H16O2/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11;1-8(2,3)6-4-5-7(9)10/h1-7,9H,8,13H2;4-6H2,1-3H3,(H,9,10)
InChIKeyGCYGQODGZONJTO-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.62
Rot. Bonds6

About 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine

5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine (PubChem CID 170973974) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound Name5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine
PubChem CID170973974
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C12H12N2O.C8H16O2/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11;1-8(2,3)6-4-5-7(9)10/h1-7,9H,8,13H2;4-6H2,1-3H3,(H,9,10)
InChIKeyGCYGQODGZONJTO-UHFFFAOYSA-N
XLogP4.62
TPSA85.44 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 ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
CID 167496380
(3,5-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496524
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
CID 167496368
N-[2-[[5-(aminomethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 16789726
[6-(2-ethoxyphenoxy)-3-pyridinyl]methanamine
CID 16793659
(2S)-2-amino-N-[(6-phenoxy-3-pyridinyl)methyl]butanamide
CID 119872275
ethane;1-(6-phenoxy-3-pyridinyl)ethanone
CID 91184231
2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 59820366
2-amino-2-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide
CID 119849182
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
1-[[5-(aminomethyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 67042824
tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 147382504

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine?
The IUPAC name of 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine (CID 170973974) is 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine.
What is the SMILES notation for 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine?
The canonical SMILES for 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine is CC(C)(C)CCCC(=O)O.NCc1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine?
The InChIKey is GCYGQODGZONJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.C8H16O2/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11;1-8(2,3)6-4-5-7(9)10/h1-7,9H,8,13H2;4-6H2,1-3H3,(H,9,10).
What are the key properties of 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine?
5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine has a molecular weight of 344.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 170973974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).