3-ethynyl-N-pentylaniline

C13H17N — CID 28564079

IUPAC3-ethynyl-N-pentylaniline
SMILESC#Cc1cccc(NCCCCC)c1
InChIInChI=1S/C13H17N/c1-3-5-6-10-14-13-9-7-8-12(4-2)11-13/h2,7-9,11,14H,3,5-6,10H2,1H3
InChIKeyGAMYWXQUQMSZQA-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.27
Rot. Bonds5

About 3-ethynyl-N-pentylaniline

3-ethynyl-N-pentylaniline (PubChem CID 28564079) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-ethynyl-N-pentylaniline.

Molecular Properties

Compound Name3-ethynyl-N-pentylaniline
PubChem CID28564079
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-ethynyl-N-pentylaniline
SMILESC#Cc1cccc(NCCCCC)c1
InChIInChI=1S/C13H17N/c1-3-5-6-10-14-13-9-7-8-12(4-2)11-13/h2,7-9,11,14H,3,5-6,10H2,1H3
InChIKeyGAMYWXQUQMSZQA-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.27
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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Related Compounds

N-dodecyl-3-ethynylaniline
CID 63488242
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
3-ethynyl-N-(4-phenylbutyl)aniline
CID 114333079
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
3-ethynyl-N-hexan-2-ylaniline
CID 43755495
3-N-octadecylbenzene-1,3-diamine
CID 154090035
3-bromo-N-octylaniline
CID 43129310
N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-pentylaniline?
The IUPAC name of 3-ethynyl-N-pentylaniline (CID 28564079) is 3-ethynyl-N-pentylaniline.
What is the SMILES notation for 3-ethynyl-N-pentylaniline?
The canonical SMILES for 3-ethynyl-N-pentylaniline is C#Cc1cccc(NCCCCC)c1.
What is the InChIKey of 3-ethynyl-N-pentylaniline?
The InChIKey is GAMYWXQUQMSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-6-10-14-13-9-7-8-12(4-2)11-13/h2,7-9,11,14H,3,5-6,10H2,1H3.
What are the key properties of 3-ethynyl-N-pentylaniline?
3-ethynyl-N-pentylaniline has a molecular weight of 187.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-pentylaniline is sourced from PubChem (CID 28564079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).