methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate

C15H23ClN2O3 — CID 168637047

IUPACmethyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
SMILESCCN(CC)c1cc(C(=O)OC)ccc1NCC(O)CCl
InChIInChI=1S/C15H23ClN2O3/c1-4-18(5-2)14-8-11(15(20)21-3)6-7-13(14)17-10-12(19)9-16/h6-8,12,17,19H,4-5,9-10H2,1-3H3
InChIKeyGSNKNTRYWRSGIU-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.33
Rot. Bonds8

About methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate

methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate (PubChem CID 168637047) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
PubChem CID168637047
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
SMILESCCN(CC)c1cc(C(=O)OC)ccc1NCC(O)CCl
InChIInChI=1S/C15H23ClN2O3/c1-4-18(5-2)14-8-11(15(20)21-3)6-7-13(14)17-10-12(19)9-16/h6-8,12,17,19H,4-5,9-10H2,1-3H3
InChIKeyGSNKNTRYWRSGIU-UHFFFAOYSA-N
XLogP2.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
CID 168638171
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
1-chloro-3-[2-(diethylamino)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638288
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
3-[(3-chloro-2-hydroxypropyl)amino]-N,N-diethylbenzamide
CID 168637498
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate?
The IUPAC name of methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate (CID 168637047) is methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate?
The canonical SMILES for methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate is CCN(CC)c1cc(C(=O)OC)ccc1NCC(O)CCl.
What is the InChIKey of methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate?
The InChIKey is GSNKNTRYWRSGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-4-18(5-2)14-8-11(15(20)21-3)6-7-13(14)17-10-12(19)9-16/h6-8,12,17,19H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate?
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate has a molecular weight of 314.81 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate is sourced from PubChem (CID 168637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).