ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate

C15H17BrN2O3 — CID 992369

IUPACethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NC[C@H](C)O
InChIInChI=1S/C15H17BrN2O3/c1-3-21-15(20)12-8-17-13-5-4-10(16)6-11(13)14(12)18-7-9(2)19/h4-6,8-9,19H,3,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeySQDPYBOZFFISRN-VIFPVBQESA-N
MW353.22 g/mol
LogP2.97
Rot. Bonds5

About ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate

ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate (PubChem CID 992369) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
PubChem CID992369
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nameethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NC[C@H](C)O
InChIInChI=1S/C15H17BrN2O3/c1-3-21-15(20)12-8-17-13-5-4-10(16)6-11(13)14(12)18-7-9(2)19/h4-6,8-9,19H,3,7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeySQDPYBOZFFISRN-VIFPVBQESA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-6-phenoxyquinoline-3-carboxylate
CID 1188199
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 6-bromo-4-[(3-methoxycyclobutyl)amino]quinoline-3-carboxylate
CID 118500047
ethyl 6-bromo-4-(diethylamino)quinoline-3-carboxylate
CID 46397800
ethyl 7-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791596

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate (CID 992369) is ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1NC[C@H](C)O.
What is the InChIKey of ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate?
The InChIKey is SQDPYBOZFFISRN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-21-15(20)12-8-17-13-5-4-10(16)6-11(13)14(12)18-7-9(2)19/h4-6,8-9,19H,3,7H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate?
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 992369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).