ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate

C14H19BrN2O2 — CID 62976697

IUPACethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-3-19-14(18)10-4-5-13(12(15)8-10)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9H2,1-2H3
InChIKeyIOKVOPRUBTXGHH-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate

ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate (PubChem CID 62976697) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
PubChem CID62976697
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nameethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-3-19-14(18)10-4-5-13(12(15)8-10)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9H2,1-2H3
InChIKeyIOKVOPRUBTXGHH-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-bromo-4-(thian-3-ylamino)benzoate
CID 55129779
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 64667451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate (CID 62976697) is ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate is CCOC(=O)c1ccc(NC2CCN(C)C2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The InChIKey is IOKVOPRUBTXGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-3-19-14(18)10-4-5-13(12(15)8-10)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate?
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate has a molecular weight of 327.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate is sourced from PubChem (CID 62976697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).