N-but-2-ynyl-4-ethoxyaniline

C12H15NO — CID 62312314

IUPACN-but-2-ynyl-4-ethoxyaniline
SMILESCC#CCNc1ccc(OCC)cc1
InChIInChI=1S/C12H15NO/c1-3-5-10-13-11-6-8-12(9-7-11)14-4-2/h6-9,13H,4,10H2,1-2H3
InChIKeyBAPWSEHBVIFMQU-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.52
Rot. Bonds4

About N-but-2-ynyl-4-ethoxyaniline

N-but-2-ynyl-4-ethoxyaniline (PubChem CID 62312314) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-but-2-ynyl-4-ethoxyaniline.

Molecular Properties

Compound NameN-but-2-ynyl-4-ethoxyaniline
PubChem CID62312314
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-but-2-ynyl-4-ethoxyaniline
SMILESCC#CCNc1ccc(OCC)cc1
InChIInChI=1S/C12H15NO/c1-3-5-10-13-11-6-8-12(9-7-11)14-4-2/h6-9,13H,4,10H2,1-2H3
InChIKeyBAPWSEHBVIFMQU-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
4-(4-ethoxyanilino)butanenitrile
CID 28569601
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
CID 54805794
4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43234695
4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65176310
N-(2-chloroprop-2-enyl)-4-ethoxyaniline
CID 60679510
1-(4-ethoxyanilino)-2-methylbutan-2-ol
CID 114492504
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
N-[4-[[2-(4-ethoxyanilino)acetyl]amino]phenyl]propanamide
CID 54811266
1-(4-ethoxyphenyl)pent-3-ynylhydrazine
CID 105290586
2-(4-acetamidoanilino)-N-(4-ethoxyphenyl)acetamide
CID 54808313

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-ethoxyaniline?
The IUPAC name of N-but-2-ynyl-4-ethoxyaniline (CID 62312314) is N-but-2-ynyl-4-ethoxyaniline.
What is the SMILES notation for N-but-2-ynyl-4-ethoxyaniline?
The canonical SMILES for N-but-2-ynyl-4-ethoxyaniline is CC#CCNc1ccc(OCC)cc1.
What is the InChIKey of N-but-2-ynyl-4-ethoxyaniline?
The InChIKey is BAPWSEHBVIFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-5-10-13-11-6-8-12(9-7-11)14-4-2/h6-9,13H,4,10H2,1-2H3.
What are the key properties of N-but-2-ynyl-4-ethoxyaniline?
N-but-2-ynyl-4-ethoxyaniline has a molecular weight of 189.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-ethoxyaniline is sourced from PubChem (CID 62312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).