(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate

C14H21NO4 — CID 103036403

IUPAC(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCCC(C)(C)OC)c1
InChIInChI=1S/C14H21NO4/c1-14(2,18-4)5-6-19-13(16)10-7-11(15)9-12(8-10)17-3/h7-9H,5-6,15H2,1-4H3
InChIKeyNSORYBBYQFMRLG-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate

(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate (PubChem CID 103036403) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
PubChem CID103036403
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCCC(C)(C)OC)c1
InChIInChI=1S/C14H21NO4/c1-14(2,18-4)5-6-19-13(16)10-7-11(15)9-12(8-10)17-3/h7-9H,5-6,15H2,1-4H3
InChIKeyNSORYBBYQFMRLG-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
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

(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
CID 173267390
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 103036381
2-iodoethyl 3,5-dimethoxybenzoate
CID 21411148
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048
pyridin-4-ylmethyl 3-amino-5-methoxybenzoate
CID 81091463

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate (CID 103036403) is (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OCCC(C)(C)OC)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate?
The InChIKey is NSORYBBYQFMRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,18-4)5-6-19-13(16)10-7-11(15)9-12(8-10)17-3/h7-9H,5-6,15H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate?
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate has a molecular weight of 267.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate is sourced from PubChem (CID 103036403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).