[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate

C16H26N2O3 — CID 24996028

IUPAC[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
SMILESCCCCOc1cc(N)ccc1C(=O)OC[C@H](C)N(C)C
InChIInChI=1S/C16H26N2O3/c1-5-6-9-20-15-10-13(17)7-8-14(15)16(19)21-11-12(2)18(3)4/h7-8,10,12H,5-6,9,11,17H2,1-4H3/t12-/m0/s1
InChIKeyAAWOXZBPZGTYAC-LBPRGKRZSA-N
MW294.39 g/mol
LogP2.55
Rot. Bonds8

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

[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate (PubChem CID 24996028) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
PubChem CID24996028
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
SMILESCCCCOc1cc(N)ccc1C(=O)OC[C@H](C)N(C)C
InChIInChI=1S/C16H26N2O3/c1-5-6-9-20-15-10-13(17)7-8-14(15)16(19)21-11-12(2)18(3)4/h7-8,10,12H,5-6,9,11,17H2,1-4H3/t12-/m0/s1
InChIKeyAAWOXZBPZGTYAC-LBPRGKRZSA-N
XLogP2.55
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.55
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-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
4-amino-2-nonoxybenzoic acid
CID 106954713
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
5-amino-2-butoxybenzamide
CID 61305277
5-amino-2-butoxybenzoate
CID 23167453
butyl 4-amino-2-methylbenzoate
CID 45089758
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate?
The IUPAC name of [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate (CID 24996028) is [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate.
What is the SMILES notation for [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate?
The canonical SMILES for [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate is CCCCOc1cc(N)ccc1C(=O)OC[C@H](C)N(C)C.
What is the InChIKey of [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate?
The InChIKey is AAWOXZBPZGTYAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-9-20-15-10-13(17)7-8-14(15)16(19)21-11-12(2)18(3)4/h7-8,10,12H,5-6,9,11,17H2,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate?
[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate has a molecular weight of 294.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate is sourced from PubChem (CID 24996028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).