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

C17H17N — CID 114939409

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H17N/c1-2-18-12-4-6-13-8-9-15-11-10-14-5-3-7-16(13)17(14)15/h3,5,7-9,18H,2,10-12H2,1H3
InChIKeyYBCLDBUZQQJWEU-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.90
Rot. Bonds2

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

3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine (PubChem CID 114939409) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine
PubChem CID114939409
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H17N/c1-2-18-12-4-6-13-8-9-15-11-10-14-5-3-7-16(13)17(14)15/h3,5,7-9,18H,2,10-12H2,1H3
InChIKeyYBCLDBUZQQJWEU-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine (CID 114939409) is 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine is CCNCC#Cc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine?
The InChIKey is YBCLDBUZQQJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-2-18-12-4-6-13-8-9-15-11-10-14-5-3-7-16(13)17(14)15/h3,5,7-9,18H,2,10-12H2,1H3.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine?
3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 114939409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).