[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate

C21H36N2O3 — CID 59226345

IUPAC[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1N
InChIInChI=1S/C21H36N2O3/c1-6-10-13-25-20-14-17(11-12-18(20)22)21(24)26-15-19(16(5)7-2)23(8-3)9-4/h11-12,14,16,19H,6-10,13,15,22H2,1-5H3/t16?,19-/m1/s1
InChIKeyOSDPRZYZXSHTPJ-LRTDYKAYSA-N
MW364.53 g/mol
LogP4.36
Rot. Bonds12

About [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate

[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate (PubChem CID 59226345) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
PubChem CID59226345
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1N
InChIInChI=1S/C21H36N2O3/c1-6-10-13-25-20-14-17(11-12-18(20)22)21(24)26-15-19(16(5)7-2)23(8-3)9-4/h11-12,14,16,19H,6-10,13,15,22H2,1-5H3/t16?,19-/m1/s1
InChIKeyOSDPRZYZXSHTPJ-LRTDYKAYSA-N
XLogP4.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845
[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
CID 74948625
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-octoxybenzoate
CID 15434652
[(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
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate?
The IUPAC name of [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate (CID 59226345) is [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate.
What is the SMILES notation for [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate?
The canonical SMILES for [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate is CCCCOc1cc(C(=O)OC[C@H](C(C)CC)N(CC)CC)ccc1N.
What is the InChIKey of [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate?
The InChIKey is OSDPRZYZXSHTPJ-LRTDYKAYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-6-10-13-25-20-14-17(11-12-18(20)22)21(24)26-15-19(16(5)7-2)23(8-3)9-4/h11-12,14,16,19H,6-10,13,15,22H2,1-5H3/t16?,19-/m1/s1.
What are the key properties of [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate?
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate has a molecular weight of 364.53 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate is sourced from PubChem (CID 59226345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).