2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid

C18H27NO3 — CID 174215767

IUPAC2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(NCc1cccc2c1COCC2)C(=O)O
InChIInChI=1S/C18H27NO3/c1-18(2,3)9-7-16(17(20)21)19-11-14-6-4-5-13-8-10-22-12-15(13)14/h4-6,16,19H,7-12H2,1-3H3,(H,20,21)
InChIKeyHPWNUZZASLAPSJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.13
Rot. Bonds6

About 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid

2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid (PubChem CID 174215767) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
PubChem CID174215767
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(NCc1cccc2c1COCC2)C(=O)O
InChIInChI=1S/C18H27NO3/c1-18(2,3)9-7-16(17(20)21)19-11-14-6-4-5-13-8-10-22-12-15(13)14/h4-6,16,19H,7-12H2,1-3H3,(H,20,21)
InChIKeyHPWNUZZASLAPSJ-UHFFFAOYSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
CID 167496449
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
CID 176954749
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
5,5-dimethyl-2-(quinolin-2-ylmethylamino)hexanoic acid
CID 175558784
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid (CID 174215767) is 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid is CC(C)(C)CCC(NCc1cccc2c1COCC2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid?
The InChIKey is HPWNUZZASLAPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)9-7-16(17(20)21)19-11-14-6-4-5-13-8-10-22-12-15(13)14/h4-6,16,19H,7-12H2,1-3H3,(H,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid?
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 174215767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).