N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

C12H20BrN3O — CID 63253541

IUPACN-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(N)CCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C12H20BrN3O/c1-8(2)16-7-10(13)6-11(16)12(17)15-5-4-9(3)14/h6-9H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyKFBXSDLWSIAQAH-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.30
Rot. Bonds5

About N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 63253541) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID63253541
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(N)CCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C12H20BrN3O/c1-8(2)16-7-10(13)6-11(16)12(17)15-5-4-9(3)14/h6-9H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyKFBXSDLWSIAQAH-UHFFFAOYSA-N
XLogP2.30
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879
N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 114383747
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (CID 63253541) is N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is CC(N)CCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is KFBXSDLWSIAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8(2)16-7-10(13)6-11(16)12(17)15-5-4-9(3)14/h6-9H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 63253541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).