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

C17H28N2O3 — CID 59226348

IUPAC[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N(C)C
InChIInChI=1S/C17H28N2O3/c1-6-9-21-16-10-13(18)7-8-14(16)17(20)22-11-15(12(2)3)19(4)5/h7-8,10,12,15H,6,9,11,18H2,1-5H3/t15-/m1/s1
InChIKeyVOHSYDNUCTZXBG-OAHLLOKOSA-N
MW308.42 g/mol
LogP2.80
Rot. Bonds8

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

[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate (PubChem CID 59226348) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
PubChem CID59226348
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N(C)C
InChIInChI=1S/C17H28N2O3/c1-6-9-21-16-10-13(18)7-8-14(16)17(20)22-11-15(12(2)3)19(4)5/h7-8,10,12,15H,6,9,11,18H2,1-5H3/t15-/m1/s1
InChIKeyVOHSYDNUCTZXBG-OAHLLOKOSA-N
XLogP2.80
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.80
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

[(2S)-2-(dimethylamino)propyl] 4-amino-2-butoxybenzoate
CID 24996028
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
[(2S)-2-(dimethylamino)-3-methylpentyl] 4-amino-3-propoxybenzoate
CID 59226366
[2-(dimethylamino)-3-methylpentyl] 4-hydroxy-3-propoxybenzoate
CID 74948625
(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
[1-(diethylamino)-2-ethyl-3-methylcyclopropyl]methyl 4-amino-2-propoxybenzoate
CID 143615994
(4-nitrophenyl) 4-amino-2-propoxybenzoate
CID 178094574
4-amino-2-nonoxybenzoic acid
CID 106954713
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate?
The IUPAC name of [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate (CID 59226348) is [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate.
What is the SMILES notation for [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate?
The canonical SMILES for [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate is CCCOc1cc(N)ccc1C(=O)OC[C@H](C(C)C)N(C)C.
What is the InChIKey of [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate?
The InChIKey is VOHSYDNUCTZXBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-6-9-21-16-10-13(18)7-8-14(16)17(20)22-11-15(12(2)3)19(4)5/h7-8,10,12,15H,6,9,11,18H2,1-5H3/t15-/m1/s1.
What are the key properties of [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate?
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate has a molecular weight of 308.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate is sourced from PubChem (CID 59226348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).