[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate

C18H30N2O3 — CID 59226366

IUPAC[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(C)C)ccc1N
InChIInChI=1S/C18H30N2O3/c1-6-10-22-17-11-14(8-9-15(17)19)18(21)23-12-16(20(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12,19H2,1-5H3/t13?,16-/m1/s1
InChIKeyOLUZLMJSRMRJHA-FQNRMIAFSA-N
MW322.45 g/mol
LogP3.19
Rot. Bonds9

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

[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate (PubChem CID 59226366) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
PubChem CID59226366
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(C)C)ccc1N
InChIInChI=1S/C18H30N2O3/c1-6-10-22-17-11-14(8-9-15(17)19)18(21)23-12-16(20(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12,19H2,1-5H3/t13?,16-/m1/s1
InChIKeyOLUZLMJSRMRJHA-FQNRMIAFSA-N
XLogP3.19
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
CID 74948625
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
4-amino-3-propoxybenzamide
CID 63356295
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
CID 82057399
4-amino-3-propoxy-N-propylbenzamide
CID 82069804
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate?
The IUPAC name of [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate (CID 59226366) is [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate.
What is the SMILES notation for [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate?
The canonical SMILES for [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate is CCCOc1cc(C(=O)OC[C@H](C(C)CC)N(C)C)ccc1N.
What is the InChIKey of [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate?
The InChIKey is OLUZLMJSRMRJHA-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-10-22-17-11-14(8-9-15(17)19)18(21)23-12-16(20(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12,19H2,1-5H3/t13?,16-/m1/s1.
What are the key properties of [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate?
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate has a molecular weight of 322.45 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate is sourced from PubChem (CID 59226366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).