5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid

C19H30N2O2 — CID 174215764

IUPAC5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
SMILESCC(C)(C)CCC(NCc1cccc(N2CCCC2)c1)C(=O)O
InChIInChI=1S/C19H30N2O2/c1-19(2,3)10-9-17(18(22)23)20-14-15-7-6-8-16(13-15)21-11-4-5-12-21/h6-8,13,17,20H,4-5,9-12,14H2,1-3H3,(H,22,23)
InChIKeyMUZCXGFHHUQEBR-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.66
Rot. Bonds7

About 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid

5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid (PubChem CID 174215764) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
PubChem CID174215764
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
SMILESCC(C)(C)CCC(NCc1cccc(N2CCCC2)c1)C(=O)O
InChIInChI=1S/C19H30N2O2/c1-19(2,3)10-9-17(18(22)23)20-14-15-7-6-8-16(13-15)21-11-4-5-12-21/h6-8,13,17,20H,4-5,9-12,14H2,1-3H3,(H,22,23)
InChIKeyMUZCXGFHHUQEBR-UHFFFAOYSA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
CID 170973952
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
5,5-dimethyl-2-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]hexanoic acid
CID 174219538
N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 91394219
(3R)-1-tert-butyl-5-oxo-N-[(3-piperidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92613351
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
N-(3-pyrrolidin-1-ylphenyl)-2-(1H-pyrrol-3-ylmethylamino)pentanamide
CID 71857290
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid (CID 174215764) is 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid is CC(C)(C)CCC(NCc1cccc(N2CCCC2)c1)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid?
The InChIKey is MUZCXGFHHUQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)10-9-17(18(22)23)20-14-15-7-6-8-16(13-15)21-11-4-5-12-21/h6-8,13,17,20H,4-5,9-12,14H2,1-3H3,(H,22,23).
What are the key properties of 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid?
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid has a molecular weight of 318.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 174215764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).