(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

C15H17BrN2O2 — CID 61315860

IUPAC(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O2/c1-2-7-18-9-13(17)8-14(18)15(19)20-10-11-3-5-12(16)6-4-11/h3-6,8-9H,2,7,10,17H2,1H3
InChIKeyKGUSFONVGFBAMO-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.60
Rot. Bonds5

About (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 61315860) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID61315860
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O2/c1-2-7-18-9-13(17)8-14(18)15(19)20-10-11-3-5-12(16)6-4-11/h3-6,8-9H,2,7,10,17H2,1H3
InChIKeyKGUSFONVGFBAMO-UHFFFAOYSA-N
XLogP3.60
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61314717
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 104808454
(4-chloro-3-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 107885792
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
(5-fluoro-2-methylphenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 105374637
(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 114857740
(2-chloro-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 102619606
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-propylpyrrole-2-carboxylate
CID 61315296

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (CID 61315860) is (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is CCCn1cc(N)cc1C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is KGUSFONVGFBAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-7-18-9-13(17)8-14(18)15(19)20-10-11-3-5-12(16)6-4-11/h3-6,8-9H,2,7,10,17H2,1H3.
What are the key properties of (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 61315860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).