methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate

C15H22ClNO5 — CID 168640097

IUPACmethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
SMILESCCOc1cc(NCC(O)CCl)c(C(=O)OC)cc1OCC
InChIInChI=1S/C15H22ClNO5/c1-4-21-13-6-11(15(19)20-3)12(7-14(13)22-5-2)17-9-10(18)8-16/h6-7,10,17-18H,4-5,8-9H2,1-3H3
InChIKeyNOJNWLZJBLQMDW-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.28
Rot. Bonds9

About methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate

methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate (PubChem CID 168640097) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
PubChem CID168640097
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC Namemethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
SMILESCCOc1cc(NCC(O)CCl)c(C(=O)OC)cc1OCC
InChIInChI=1S/C15H22ClNO5/c1-4-21-13-6-11(15(19)20-3)12(7-14(13)22-5-2)17-9-10(18)8-16/h6-7,10,17-18H,4-5,8-9H2,1-3H3
InChIKeyNOJNWLZJBLQMDW-UHFFFAOYSA-N
XLogP2.28
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
CID 168640651
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
CID 168593933
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303
N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide
CID 168640055
ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate
CID 168638936

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate?
The IUPAC name of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate (CID 168640097) is methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate.
What is the SMILES notation for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate?
The canonical SMILES for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate is CCOc1cc(NCC(O)CCl)c(C(=O)OC)cc1OCC.
What is the InChIKey of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate?
The InChIKey is NOJNWLZJBLQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO5/c1-4-21-13-6-11(15(19)20-3)12(7-14(13)22-5-2)17-9-10(18)8-16/h6-7,10,17-18H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate?
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate has a molecular weight of 331.80 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate is sourced from PubChem (CID 168640097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).