4-[2-(2-ethylazepan-1-yl)ethyl]aniline

C16H26N2 — CID 104688951

IUPAC4-[2-(2-ethylazepan-1-yl)ethyl]aniline
SMILESCCC1CCCCCN1CCc1ccc(N)cc1
InChIInChI=1S/C16H26N2/c1-2-16-6-4-3-5-12-18(16)13-11-14-7-9-15(17)10-8-14/h7-10,16H,2-6,11-13,17H2,1H3
InChIKeyRIXXBVRSIAQALK-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.47
Rot. Bonds4

About 4-[2-(2-ethylazepan-1-yl)ethyl]aniline

4-[2-(2-ethylazepan-1-yl)ethyl]aniline (PubChem CID 104688951) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[2-(2-ethylazepan-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(2-ethylazepan-1-yl)ethyl]aniline
PubChem CID104688951
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-[2-(2-ethylazepan-1-yl)ethyl]aniline
SMILESCCC1CCCCCN1CCc1ccc(N)cc1
InChIInChI=1S/C16H26N2/c1-2-16-6-4-3-5-12-18(16)13-11-14-7-9-15(17)10-8-14/h7-10,16H,2-6,11-13,17H2,1H3
InChIKeyRIXXBVRSIAQALK-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-ethylpyrrolidin-1-yl)ethyl]aniline
CID 60974787
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
2-[1-[2-(4-aminophenyl)ethyl]piperidin-2-yl]ethanol
CID 43519577
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
[2-[2-(2-ethylazepan-1-yl)ethyl]phenyl]methanamine
CID 104690285
6-[2-(2-ethylpyrrolidin-1-yl)ethyl]pyridin-3-amine
CID 107340071
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanone
CID 104690736
1-[2-(2-ethylazepan-1-yl)ethyl]pyrazol-4-amine
CID 104688946
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
CID 113441589
3-(2-ethylazepan-1-yl)propan-1-amine
CID 112545599

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The IUPAC name of 4-[2-(2-ethylazepan-1-yl)ethyl]aniline (CID 104688951) is 4-[2-(2-ethylazepan-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(2-ethylazepan-1-yl)ethyl]aniline is CCC1CCCCCN1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(2-ethylazepan-1-yl)ethyl]aniline?
The InChIKey is RIXXBVRSIAQALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-2-16-6-4-3-5-12-18(16)13-11-14-7-9-15(17)10-8-14/h7-10,16H,2-6,11-13,17H2,1H3.
What are the key properties of 4-[2-(2-ethylazepan-1-yl)ethyl]aniline?
4-[2-(2-ethylazepan-1-yl)ethyl]aniline has a molecular weight of 246.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylazepan-1-yl)ethyl]aniline is sourced from PubChem (CID 104688951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).