3-ethynyl-N-(4-phenylbutyl)aniline

C18H19N — CID 114333079

IUPAC3-ethynyl-N-(4-phenylbutyl)aniline
SMILESC#Cc1cccc(NCCCCc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-2-16-12-8-13-18(15-16)19-14-7-6-11-17-9-4-3-5-10-17/h1,3-5,8-10,12-13,15,19H,6-7,11,14H2
InChIKeyBBKCNVAPFOZNBR-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.10
Rot. Bonds6

About 3-ethynyl-N-(4-phenylbutyl)aniline

3-ethynyl-N-(4-phenylbutyl)aniline (PubChem CID 114333079) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-ethynyl-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(4-phenylbutyl)aniline
PubChem CID114333079
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name3-ethynyl-N-(4-phenylbutyl)aniline
SMILESC#Cc1cccc(NCCCCc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-2-16-12-8-13-18(15-16)19-14-7-6-11-17-9-4-3-5-10-17/h1,3-5,8-10,12-13,15,19H,6-7,11,14H2
InChIKeyBBKCNVAPFOZNBR-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.10
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

3-ethynyl-N-pentylaniline
CID 28564079
N-dodecyl-3-ethynylaniline
CID 63488242
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-N-(5-phenylpentyl)benzene-1,3-diamine
CID 59708329
3-[2-(3-ethynylanilino)ethyl]phenol
CID 175469340
3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
CID 55168441
N-(4-phenylbutyl)naphthalen-2-amine
CID 114333200
3-(3-phenylpropylamino)phenol
CID 28722963
3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
2,6-difluoro-N-(4-phenylbutyl)aniline
CID 114333174

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(4-phenylbutyl)aniline?
The IUPAC name of 3-ethynyl-N-(4-phenylbutyl)aniline (CID 114333079) is 3-ethynyl-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(4-phenylbutyl)aniline?
The canonical SMILES for 3-ethynyl-N-(4-phenylbutyl)aniline is C#Cc1cccc(NCCCCc2ccccc2)c1.
What is the InChIKey of 3-ethynyl-N-(4-phenylbutyl)aniline?
The InChIKey is BBKCNVAPFOZNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-16-12-8-13-18(15-16)19-14-7-6-11-17-9-4-3-5-10-17/h1,3-5,8-10,12-13,15,19H,6-7,11,14H2.
What are the key properties of 3-ethynyl-N-(4-phenylbutyl)aniline?
3-ethynyl-N-(4-phenylbutyl)aniline has a molecular weight of 249.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 114333079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).