(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate

C16H19N3O2 — CID 115982388

IUPAC(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate
SMILESCc1cccnc1COC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C16H19N3O2/c1-11-5-4-8-18-14(11)10-21-16(20)12-6-7-15(19(2)3)13(17)9-12/h4-9H,10,17H2,1-3H3
InChIKeyIURUIYDXSPTDLB-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.40
Rot. Bonds4

About (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate

(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 115982388) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate
PubChem CID115982388
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate
SMILESCc1cccnc1COC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C16H19N3O2/c1-11-5-4-8-18-14(11)10-21-16(20)12-6-7-15(19(2)3)13(17)9-12/h4-9H,10,17H2,1-3H3
InChIKeyIURUIYDXSPTDLB-UHFFFAOYSA-N
XLogP2.40
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.40
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

(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
(3-methyl-2-pyridinyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 112651177
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
(3-methyl-2-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 112550182
3-amino-4-(dimethylamino)-N-(2-methyl-3-pyridinyl)benzamide
CID 79042477
(3-methyl-2-pyridinyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 112651180
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103897833
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate (CID 115982388) is (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate is Cc1cccnc1COC(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is IURUIYDXSPTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-5-4-8-18-14(11)10-21-16(20)12-6-7-15(19(2)3)13(17)9-12/h4-9H,10,17H2,1-3H3.
What are the key properties of (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate?
(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 285.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 115982388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).