1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine

C18H19N — CID 106226453

IUPAC1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H19N/c1-2-4-16(19)12-11-13-7-8-15-10-9-14-5-3-6-17(13)18(14)15/h3,5-8,16H,2,4,9-10,19H2,1H3
InChIKeyCOYOQQBHYYEGFC-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.42
Rot. Bonds2

About 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine

1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine (PubChem CID 106226453) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine
PubChem CID106226453
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H19N/c1-2-4-16(19)12-11-13-7-8-15-10-9-14-5-3-6-17(13)18(14)15/h3,5-8,16H,2,4,9-10,19H2,1H3
InChIKeyCOYOQQBHYYEGFC-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylnaphthalen-1-yl)hex-1-yn-3-amine
CID 114160791
3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine
CID 114939409
1-(1,2-dihydroacenaphthylen-5-yl)-2-propylpentan-1-amine
CID 114939227
1-isoquinolin-4-ylhex-1-yn-3-amine
CID 106225772
2-amino-N-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-ynyl]acetamide
CID 114939411
1-[2-(2-methoxyethoxy)phenyl]hex-1-yn-3-amine
CID 106226023
1-(2-methylthiophen-3-yl)hex-1-yn-3-amine
CID 106226124
ethyl 2-amino-3-(1,2-dihydroacenaphthylen-5-yl)propanoate
CID 170885141
1-(1,2-dihydroacenaphthylen-5-yl)-4,4,4-trifluorobutan-1-amine
CID 114939242
1-(3-fluoro-4-pyridinyl)hex-1-yn-3-amine
CID 106226030
1-(4-ethylphenyl)hex-1-yn-3-amine
CID 106225693
1-(1,2-dihydroacenaphthylen-5-yl)-N-methylheptan-1-amine
CID 114939277

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine (CID 106226453) is 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine is CCCC(N)C#Cc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine?
The InChIKey is COYOQQBHYYEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-4-16(19)12-11-13-7-8-15-10-9-14-5-3-6-17(13)18(14)15/h3,5-8,16H,2,4,9-10,19H2,1H3.
What are the key properties of 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine?
1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine has a molecular weight of 249.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-5-yl)hex-1-yn-3-amine is sourced from PubChem (CID 106226453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).