2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C14H16BrClN2 — CID 81263969

IUPAC2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C14H16BrClN2/c1-2-7-18-8-3-4-12(18)10-17-14-9-11(16)5-6-13(14)15/h3-6,8-9,17H,2,7,10H2,1H3
InChIKeyBTDKKDZYVJRQGB-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.93
Rot. Bonds5

About 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline

2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 81263969) has the molecular formula C14H16BrClN2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID81263969
Molecular FormulaC14H16BrClN2
Molecular Weight327.65 g/mol
Exact Mass326.02
IUPAC Name2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C14H16BrClN2/c1-2-7-18-8-3-4-12(18)10-17-14-9-11(16)5-6-13(14)15/h3-6,8-9,17H,2,7,10H2,1H3
InChIKeyBTDKKDZYVJRQGB-UHFFFAOYSA-N
XLogP4.93
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-ethyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81291640
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
3-chloro-2-N,2-N-dimethyl-1-N-[(1-propylpyrrol-2-yl)methyl]benzene-1,2-diamine
CID 66412332
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 79767597
2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 81263251
2-fluoro-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 114254465
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
CID 81281056
5-bromo-2-chloro-N-[(1-ethylpyrrol-2-yl)methyl]aniline
CID 66445591
4-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzenesulfonamide
CID 66412336
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313
6-bromo-5-methyl-N-[(1-propylpyrrol-2-yl)methyl]pyridin-3-amine
CID 114050216

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 81263969) is 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is BTDKKDZYVJRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2/c1-2-7-18-8-3-4-12(18)10-17-14-9-11(16)5-6-13(14)15/h3-6,8-9,17H,2,7,10H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 327.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 81263969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).