ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate

C13H18ClNO3 — CID 168636432

IUPACethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NCC(O)CCl)c1C
InChIInChI=1S/C13H18ClNO3/c1-3-18-13(17)11-5-4-6-12(9(11)2)15-8-10(16)7-14/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeySCJQVWZMMSITNW-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.18
Rot. Bonds6

About ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate

ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate (PubChem CID 168636432) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
PubChem CID168636432
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nameethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NCC(O)CCl)c1C
InChIInChI=1S/C13H18ClNO3/c1-3-18-13(17)11-5-4-6-12(9(11)2)15-8-10(16)7-14/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeySCJQVWZMMSITNW-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
CID 168637570
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
CID 168639349
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3-ethoxypropyl)benzamide
CID 168639161
ethyl 2-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzoate
CID 28634215

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate (CID 168636432) is ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate is CCOC(=O)c1cccc(NCC(O)CCl)c1C.
What is the InChIKey of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate?
The InChIKey is SCJQVWZMMSITNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-18-13(17)11-5-4-6-12(9(11)2)15-8-10(16)7-14/h4-6,10,15-16H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate?
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate has a molecular weight of 271.74 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate is sourced from PubChem (CID 168636432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).