2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline

C16H25BrN2 — CID 104692439

IUPAC2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
SMILESCCC1CCCCCN1CCNc1ccccc1Br
InChIInChI=1S/C16H25BrN2/c1-2-14-8-4-3-7-12-19(14)13-11-18-16-10-6-5-9-15(16)17/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3
InChIKeyPPEMBVTYENYKHD-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.52
Rot. Bonds5

About 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline

2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline (PubChem CID 104692439) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
PubChem CID104692439
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
SMILESCCC1CCCCCN1CCNc1ccccc1Br
InChIInChI=1S/C16H25BrN2/c1-2-14-8-4-3-7-12-19(14)13-11-18-16-10-6-5-9-15(16)17/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3
InChIKeyPPEMBVTYENYKHD-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104692395
N-[2-(2-ethylazepan-1-yl)ethyl]-2-fluoroaniline
CID 104692420
1-(2-bromophenyl)-3-(2-ethylazepan-1-yl)-N-methylpropan-1-amine
CID 104691933
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
CID 82752272
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
CID 62558941
2-bromo-N-[2-(3-methylmorpholin-4-yl)ethyl]aniline
CID 62561525
N-[2-(2-ethylazepan-1-yl)ethyl]pentan-2-amine
CID 113442007
1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
CID 104691377
N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]-2-bromoaniline
CID 62553951
[2-[2-(2-ethylazepan-1-yl)ethyl]phenyl]methanamine
CID 104690285
N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111464659

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline (CID 104692439) is 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline is CCC1CCCCCN1CCNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The InChIKey is PPEMBVTYENYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-2-14-8-4-3-7-12-19(14)13-11-18-16-10-6-5-9-15(16)17/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3.
What are the key properties of 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline?
2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline has a molecular weight of 325.29 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline is sourced from PubChem (CID 104692439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).