4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

C16H21BrN2 — CID 81291640

IUPAC4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(Br)cc1CC
InChIInChI=1S/C16H21BrN2/c1-3-9-19-10-5-6-15(19)12-18-16-8-7-14(17)11-13(16)4-2/h5-8,10-11,18H,3-4,9,12H2,1-2H3
InChIKeyIXDMSZFOEPHXDP-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.84
Rot. Bonds6

About 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 81291640) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID81291640
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(Br)cc1CC
InChIInChI=1S/C16H21BrN2/c1-3-9-19-10-5-6-15(19)12-18-16-8-7-14(17)11-13(16)4-2/h5-8,10-11,18H,3-4,9,12H2,1-2H3
InChIKeyIXDMSZFOEPHXDP-UHFFFAOYSA-N
XLogP4.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81263969
5-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-2-methylaniline
CID 66410961
5-bromo-2-chloro-N-[(1-ethylpyrrol-2-yl)methyl]aniline
CID 66445591
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
2-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411864
2-fluoro-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 114254465
4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzenesulfonamide
CID 66412336
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 81382188
4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 79767597

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 81291640) is 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(Br)cc1CC.
What is the InChIKey of 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is IXDMSZFOEPHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-3-9-19-10-5-6-15(19)12-18-16-8-7-14(17)11-13(16)4-2/h5-8,10-11,18H,3-4,9,12H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 321.26 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 81291640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).