3-ethynyl-N-(4-phenylbutan-2-yl)aniline

C18H19N — CID 43095441

IUPAC3-ethynyl-N-(4-phenylbutan-2-yl)aniline
SMILESC#Cc1cccc(NC(C)CCc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-3-16-10-7-11-18(14-16)19-15(2)12-13-17-8-5-4-6-9-17/h1,4-11,14-15,19H,12-13H2,2H3
InChIKeyKXACVTWQKQEHHO-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.10
Rot. Bonds5

About 3-ethynyl-N-(4-phenylbutan-2-yl)aniline

3-ethynyl-N-(4-phenylbutan-2-yl)aniline (PubChem CID 43095441) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-ethynyl-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(4-phenylbutan-2-yl)aniline
PubChem CID43095441
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name3-ethynyl-N-(4-phenylbutan-2-yl)aniline
SMILESC#Cc1cccc(NC(C)CCc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-3-16-10-7-11-18(14-16)19-15(2)12-13-17-8-5-4-6-9-17/h1,4-11,14-15,19H,12-13H2,2H3
InChIKeyKXACVTWQKQEHHO-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynyl-N-hexan-2-ylaniline
CID 43755495
3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 43478753
3-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 43095548
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]aniline
CID 29291478
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
3-ethynyl-N-(4-phenylbutyl)aniline
CID 114333079
N-(5-phenylpentan-2-yl)aniline
CID 134967933
N-(4-phenylbutan-2-yl)-4-propan-2-ylaniline
CID 43107704
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 3-ethynyl-N-(4-phenylbutan-2-yl)aniline (CID 43095441) is 3-ethynyl-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 3-ethynyl-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 3-ethynyl-N-(4-phenylbutan-2-yl)aniline is C#Cc1cccc(NC(C)CCc2ccccc2)c1.
What is the InChIKey of 3-ethynyl-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is KXACVTWQKQEHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-3-16-10-7-11-18(14-16)19-15(2)12-13-17-8-5-4-6-9-17/h1,4-11,14-15,19H,12-13H2,2H3.
What are the key properties of 3-ethynyl-N-(4-phenylbutan-2-yl)aniline?
3-ethynyl-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 249.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 43095441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).