ethane;5-ethynyl-4-methylnaphthalen-2-amine

C15H17N — CID 166141695

IUPACethane;5-ethynyl-4-methylnaphthalen-2-amine
SMILESC#Cc1cccc2cc(N)cc(C)c12.CC
InChIInChI=1S/C13H11N.C2H6/c1-3-10-5-4-6-11-8-12(14)7-9(2)13(10)11;1-2/h1,4-8H,14H2,2H3;1-2H3
InChIKeyVUNPQSBLLSMACI-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.74
Rot. Bonds

About ethane;5-ethynyl-4-methylnaphthalen-2-amine

ethane;5-ethynyl-4-methylnaphthalen-2-amine (PubChem CID 166141695) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is ethane;5-ethynyl-4-methylnaphthalen-2-amine.

Molecular Properties

Compound Nameethane;5-ethynyl-4-methylnaphthalen-2-amine
PubChem CID166141695
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Nameethane;5-ethynyl-4-methylnaphthalen-2-amine
SMILESC#Cc1cccc2cc(N)cc(C)c12.CC
InChIInChI=1S/C13H11N.C2H6/c1-3-10-5-4-6-11-8-12(14)7-9(2)13(10)11;1-2/h1,4-8H,14H2,2H3;1-2H3
InChIKeyVUNPQSBLLSMACI-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-8-methylnaphthalene
CID 71370768
5-bromo-4-methylnaphthalen-2-amine
CID 170624217
ethane;4-methylnaphthalen-2-amine
CID 144829259
ethane;1-ethynyl-2-methylbenzene
CID 142087520
8-ethynyl-1-methylnaphthalen-2-ol
CID 174277605
4-tert-butyl-5-ethynylnaphthalen-2-ol
CID 167468671
8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
CID 178161094
8-ethynyl-1-methylphthalazine
CID 167522439
4-ethyl-5-ethynyl-6-methylnaphthalen-2-amine
CID 172514429
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
ethane;5-ethyl-6-fluoro-4-methylnaphthalen-2-amine
CID 170624117
4,8-diethynylnaphthalen-1-amine
CID 22338949

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-4-methylnaphthalen-2-amine?
The IUPAC name of ethane;5-ethynyl-4-methylnaphthalen-2-amine (CID 166141695) is ethane;5-ethynyl-4-methylnaphthalen-2-amine.
What is the SMILES notation for ethane;5-ethynyl-4-methylnaphthalen-2-amine?
The canonical SMILES for ethane;5-ethynyl-4-methylnaphthalen-2-amine is C#Cc1cccc2cc(N)cc(C)c12.CC.
What is the InChIKey of ethane;5-ethynyl-4-methylnaphthalen-2-amine?
The InChIKey is VUNPQSBLLSMACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C2H6/c1-3-10-5-4-6-11-8-12(14)7-9(2)13(10)11;1-2/h1,4-8H,14H2,2H3;1-2H3.
What are the key properties of ethane;5-ethynyl-4-methylnaphthalen-2-amine?
ethane;5-ethynyl-4-methylnaphthalen-2-amine has a molecular weight of 211.31 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-4-methylnaphthalen-2-amine is sourced from PubChem (CID 166141695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).