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

C19H32N2O3 — CID 24992881

IUPAC[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](CC(C)C)N(C)C)ccc1N
InChIInChI=1S/C19H32N2O3/c1-6-7-10-23-18-12-15(8-9-17(18)20)19(22)24-13-16(21(4)5)11-14(2)3/h8-9,12,14,16H,6-7,10-11,13,20H2,1-5H3/t16-/m0/s1
InChIKeyXSKQNQDPPGFROS-INIZCTEOSA-N
MW336.48 g/mol
LogP3.58
Rot. Bonds10

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

[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate (PubChem CID 24992881) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
PubChem CID24992881
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OC[C@H](CC(C)C)N(C)C)ccc1N
InChIInChI=1S/C19H32N2O3/c1-6-7-10-23-18-12-15(8-9-17(18)20)19(22)24-13-16(21(4)5)11-14(2)3/h8-9,12,14,16H,6-7,10-11,13,20H2,1-5H3/t16-/m0/s1
InChIKeyXSKQNQDPPGFROS-INIZCTEOSA-N
XLogP3.58
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.58
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-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
CID 74948625
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
2-butoxy-4-(2-methylpropoxy)aniline
CID 155920753
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
CID 82057399

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate?
The IUPAC name of [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate (CID 24992881) is [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate.
What is the SMILES notation for [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate?
The canonical SMILES for [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate is CCCCOc1cc(C(=O)OC[C@H](CC(C)C)N(C)C)ccc1N.
What is the InChIKey of [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate?
The InChIKey is XSKQNQDPPGFROS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-6-7-10-23-18-12-15(8-9-17(18)20)19(22)24-13-16(21(4)5)11-14(2)3/h8-9,12,14,16H,6-7,10-11,13,20H2,1-5H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate?
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate has a molecular weight of 336.48 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate is sourced from PubChem (CID 24992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).