2-ethyl-N-pent-3-ynylaniline

C13H17N — CID 104744087

IUPAC2-ethyl-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1CC
InChIInChI=1S/C13H17N/c1-3-5-8-11-14-13-10-7-6-9-12(13)4-2/h6-7,9-10,14H,4,8,11H2,1-2H3
InChIKeyCDZWTARVKRNTLD-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.07
Rot. Bonds4

About 2-ethyl-N-pent-3-ynylaniline

2-ethyl-N-pent-3-ynylaniline (PubChem CID 104744087) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-ethyl-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2-ethyl-N-pent-3-ynylaniline
PubChem CID104744087
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-ethyl-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccccc1CC
InChIInChI=1S/C13H17N/c1-3-5-8-11-14-13-10-7-6-9-12(13)4-2/h6-7,9-10,14H,4,8,11H2,1-2H3
InChIKeyCDZWTARVKRNTLD-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.07
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

2-benzyl-N-pent-3-ynylaniline
CID 104806026
2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677
6-(2-ethylanilino)-2,2-dimethylhexanenitrile
CID 106709014
3-(2-ethylanilino)-N,N-dimethylpropanamide
CID 60961204
N-(3,3-diethoxypropyl)-2-ethylaniline
CID 81094600
1-[(2-ethylanilino)methyl]cyclohexan-1-ol
CID 60901849
N-tert-butyl-3-(2-ethylanilino)propanamide
CID 109031330
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
2-ethyl-N-(2-methylprop-2-enyl)aniline
CID 60679757
2-ethyl-N-(2-pyridin-3-ylethyl)aniline
CID 55169393
3-(2-ethylanilino)-2,2-dimethylpropan-1-ol
CID 81414834
N-benzyl-3-(2-ethylanilino)propanamide
CID 109018815

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-pent-3-ynylaniline?
The IUPAC name of 2-ethyl-N-pent-3-ynylaniline (CID 104744087) is 2-ethyl-N-pent-3-ynylaniline.
What is the SMILES notation for 2-ethyl-N-pent-3-ynylaniline?
The canonical SMILES for 2-ethyl-N-pent-3-ynylaniline is CC#CCCNc1ccccc1CC.
What is the InChIKey of 2-ethyl-N-pent-3-ynylaniline?
The InChIKey is CDZWTARVKRNTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-8-11-14-13-10-7-6-9-12(13)4-2/h6-7,9-10,14H,4,8,11H2,1-2H3.
What are the key properties of 2-ethyl-N-pent-3-ynylaniline?
2-ethyl-N-pent-3-ynylaniline has a molecular weight of 187.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-pent-3-ynylaniline is sourced from PubChem (CID 104744087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).