3-ethynyl-N-hexan-2-ylaniline

C14H19N — CID 43755495

IUPAC3-ethynyl-N-hexan-2-ylaniline
SMILESC#Cc1cccc(NC(C)CCCC)c1
InChIInChI=1S/C14H19N/c1-4-6-8-12(3)15-14-10-7-9-13(5-2)11-14/h2,7,9-12,15H,4,6,8H2,1,3H3
InChIKeyFRVUTLZVBHQPIV-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.66
Rot. Bonds5

About 3-ethynyl-N-hexan-2-ylaniline

3-ethynyl-N-hexan-2-ylaniline (PubChem CID 43755495) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-ethynyl-N-hexan-2-ylaniline.

Molecular Properties

Compound Name3-ethynyl-N-hexan-2-ylaniline
PubChem CID43755495
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-ethynyl-N-hexan-2-ylaniline
SMILESC#Cc1cccc(NC(C)CCCC)c1
InChIInChI=1S/C14H19N/c1-4-6-8-12(3)15-14-10-7-9-13(5-2)11-14/h2,7,9-12,15H,4,6,8H2,1,3H3
InChIKeyFRVUTLZVBHQPIV-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.66
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-nonan-2-ylaniline
CID 43129671
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
N-hexan-2-yl-3-propan-2-ylaniline
CID 43768976
3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 43478753
3-(6-methylheptan-2-ylamino)benzonitrile
CID 102815676
3-ethynyl-N-pentylaniline
CID 28564079
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
N-dodecyl-3-ethynylaniline
CID 63488242
3-(heptan-2-ylamino)phenol
CID 43207062
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-hexan-2-ylaniline?
The IUPAC name of 3-ethynyl-N-hexan-2-ylaniline (CID 43755495) is 3-ethynyl-N-hexan-2-ylaniline.
What is the SMILES notation for 3-ethynyl-N-hexan-2-ylaniline?
The canonical SMILES for 3-ethynyl-N-hexan-2-ylaniline is C#Cc1cccc(NC(C)CCCC)c1.
What is the InChIKey of 3-ethynyl-N-hexan-2-ylaniline?
The InChIKey is FRVUTLZVBHQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-4-6-8-12(3)15-14-10-7-9-13(5-2)11-14/h2,7,9-12,15H,4,6,8H2,1,3H3.
What are the key properties of 3-ethynyl-N-hexan-2-ylaniline?
3-ethynyl-N-hexan-2-ylaniline has a molecular weight of 201.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-hexan-2-ylaniline is sourced from PubChem (CID 43755495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).