3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline

C13H19BrN2 — CID 60973615

IUPAC3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
SMILESCCC1CCCN1Cc1c(N)cccc1Br
InChIInChI=1S/C13H19BrN2/c1-2-10-5-4-8-16(10)9-11-12(14)6-3-7-13(11)15/h3,6-7,10H,2,4-5,8-9,15H2,1H3
InChIKeyCHNHSRAINNUGLJ-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.41
Rot. Bonds3

About 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline

3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline (PubChem CID 60973615) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
PubChem CID60973615
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
SMILESCCC1CCCN1Cc1c(N)cccc1Br
InChIInChI=1S/C13H19BrN2/c1-2-10-5-4-8-16(10)9-11-12(14)6-3-7-13(11)15/h3,6-7,10H,2,4-5,8-9,15H2,1H3
InChIKeyCHNHSRAINNUGLJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
CID 43575573
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-fluoroaniline
CID 63330937
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]aniline
CID 60973851
2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
2-[3-(2-ethylpyrrolidin-1-yl)propoxy]aniline
CID 54882910
N-[(2-amino-6-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004344
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
CID 43620149
2-[(2-ethylpiperidin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995284
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline (CID 60973615) is 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline is CCC1CCCN1Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is CHNHSRAINNUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-2-10-5-4-8-16(10)9-11-12(14)6-3-7-13(11)15/h3,6-7,10H,2,4-5,8-9,15H2,1H3.
What are the key properties of 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline?
3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 283.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 60973615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).