[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate

C18H29NO4 — CID 74948625

IUPAC[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC(C(C)CC)N(C)C)ccc1O
InChIInChI=1S/C18H29NO4/c1-6-10-22-17-11-14(8-9-16(17)20)18(21)23-12-15(19(4)5)13(3)7-2/h8-9,11,13,15,20H,6-7,10,12H2,1-5H3
InChIKeySNSVDEJATVXJIS-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.31
Rot. Bonds9

About [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate

[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate (PubChem CID 74948625) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
PubChem CID74948625
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC(C(C)CC)N(C)C)ccc1O
InChIInChI=1S/C18H29NO4/c1-6-10-22-17-11-14(8-9-16(17)20)18(21)23-12-15(19(4)5)13(3)7-2/h8-9,11,13,15,20H,6-7,10,12H2,1-5H3
InChIKeySNSVDEJATVXJIS-UHFFFAOYSA-N
XLogP3.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
[(2S)-2-(diethylamino)-3-methylpentyl] 2-butoxy-4-hydroxybenzoate;[(2S)-2-(diethylamino)-3-methylpentyl] 3-butoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 2-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 3-ethoxy-4-hydroxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-2-propoxybenzoate;[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-hydroxy-3-propoxybenzoate
CID 162024447
ethyl 3-[2-(dimethylamino)ethoxy]-4-hydroxybenzoate;hydrochloride
CID 23160711
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881
3-(4-hydroxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409863
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate?
The IUPAC name of [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate (CID 74948625) is [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate.
What is the SMILES notation for [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate?
The canonical SMILES for [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate is CCCOc1cc(C(=O)OCC(C(C)CC)N(C)C)ccc1O.
What is the InChIKey of [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate?
The InChIKey is SNSVDEJATVXJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-10-22-17-11-14(8-9-16(17)20)18(21)23-12-15(19(4)5)13(3)7-2/h8-9,11,13,15,20H,6-7,10,12H2,1-5H3.
What are the key properties of [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate?
[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate has a molecular weight of 323.43 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate is sourced from PubChem (CID 74948625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).