3-ethyl-N-(3-phenylprop-2-ynyl)aniline

C17H17N — CID 62339172

IUPAC3-ethyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCCc1cccc(NCC#Cc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-2-15-10-6-12-17(14-15)18-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14,18H,2,13H2,1H3
InChIKeyURPYYWMZONNGDH-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.71
Rot. Bonds3

About 3-ethyl-N-(3-phenylprop-2-ynyl)aniline

3-ethyl-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62339172) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-ethyl-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name3-ethyl-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62339172
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name3-ethyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCCc1cccc(NCC#Cc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-2-15-10-6-12-17(14-15)18-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14,18H,2,13H2,1H3
InChIKeyURPYYWMZONNGDH-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.71
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

3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
CID 58064173
CID 58064173
N'-(3-ethylphenyl)methanediamine
CID 89312870
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
CID 115378046
N-[(3,5-dichlorophenyl)methyl]-3-ethylaniline
CID 60788560
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
(3-ethylanilino) thiohypofluorite
CID 175524944

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 3-ethyl-N-(3-phenylprop-2-ynyl)aniline (CID 62339172) is 3-ethyl-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 3-ethyl-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 3-ethyl-N-(3-phenylprop-2-ynyl)aniline is CCc1cccc(NCC#Cc2ccccc2)c1.
What is the InChIKey of 3-ethyl-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is URPYYWMZONNGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-2-15-10-6-12-17(14-15)18-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14,18H,2,13H2,1H3.
What are the key properties of 3-ethyl-N-(3-phenylprop-2-ynyl)aniline?
3-ethyl-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 235.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).