3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine

C18H26N2 — CID 104691411

IUPAC3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1cccc(C#CCN)c1
InChIInChI=1S/C18H26N2/c1-2-18-11-4-3-5-13-20(18)15-17-9-6-8-16(14-17)10-7-12-19/h6,8-9,14,18H,2-5,11-13,15,19H2,1H3
InChIKeyXFGNRYSLJIRYSE-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.15
Rot. Bonds3

About 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine

3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 104691411) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID104691411
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCCC1CCCCCN1Cc1cccc(C#CCN)c1
InChIInChI=1S/C18H26N2/c1-2-18-11-4-3-5-13-20(18)15-17-9-6-8-16(14-17)10-7-12-19/h6,8-9,14,18H,2-5,11-13,15,19H2,1H3
InChIKeyXFGNRYSLJIRYSE-UHFFFAOYSA-N
XLogP3.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
CID 116637178
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83044125
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 104691414
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
CID 113441589
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
3-[3-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758596
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
3-[3-[(2-methylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54969416
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 54983226
2-chloro-5-[(2-ethylpiperidin-1-yl)methyl]aniline
CID 43266179

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 104691411) is 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine is CCC1CCCCCN1Cc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is XFGNRYSLJIRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-18-11-4-3-5-13-20(18)15-17-9-6-8-16(14-17)10-7-12-19/h6,8-9,14,18H,2-5,11-13,15,19H2,1H3.
What are the key properties of 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 270.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104691411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).