1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate

C16H19ClN2O3 — CID 145267949

IUPAC1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1OCCN.Cc1ccc(Cl)cc1
InChIInChI=1S/C9H12N2O3.C7H7Cl/c1-13-9(12)7-2-4-11-6-8(7)14-5-3-10;1-6-2-4-7(8)5-3-6/h2,4,6H,3,5,10H2,1H3;2-5H,1H3
InChIKeyJWLJXCXQOADGKN-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.85
Rot. Bonds4

About 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate

1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate (PubChem CID 145267949) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate
PubChem CID145267949
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1OCCN.Cc1ccc(Cl)cc1
InChIInChI=1S/C9H12N2O3.C7H7Cl/c1-13-9(12)7-2-4-11-6-8(7)14-5-3-10;1-6-2-4-7(8)5-3-6/h2,4,6H,3,5,10H2,1H3;2-5H,1H3
InChIKeyJWLJXCXQOADGKN-UHFFFAOYSA-N
XLogP2.85
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 3-(diethylcarbamoyloxy)pyridine-4-carboxylate
CID 58826959
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
3-(4-methoxybutoxy)pyridine-4-carboxylic acid
CID 104646814
N-[3-(2-aminoethoxy)phenyl]-3-methoxypyridine-4-carboxamide
CID 105062895
3-(3-fluoropropoxy)pyridine-4-carboxylic acid
CID 81446128
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 4-(2-aminoethylamino)pyridine-3-carboxylate
CID 83830923
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate?
The IUPAC name of 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate (CID 145267949) is 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate.
What is the SMILES notation for 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate?
The canonical SMILES for 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate is COC(=O)c1ccncc1OCCN.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate?
The InChIKey is JWLJXCXQOADGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C7H7Cl/c1-13-9(12)7-2-4-11-6-8(7)14-5-3-10;1-6-2-4-7(8)5-3-6/h2,4,6H,3,5,10H2,1H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate?
1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;methyl 3-(2-aminoethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 145267949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).