3-ethynyl-N-nonan-2-ylaniline

C17H25N — CID 43129671

IUPAC3-ethynyl-N-nonan-2-ylaniline
SMILESC#Cc1cccc(NC(C)CCCCCCC)c1
InChIInChI=1S/C17H25N/c1-4-6-7-8-9-11-15(3)18-17-13-10-12-16(5-2)14-17/h2,10,12-15,18H,4,6-9,11H2,1,3H3
InChIKeyPDGCKLXAOTWYGE-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.83
Rot. Bonds8

About 3-ethynyl-N-nonan-2-ylaniline

3-ethynyl-N-nonan-2-ylaniline (PubChem CID 43129671) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-ethynyl-N-nonan-2-ylaniline.

Molecular Properties

Compound Name3-ethynyl-N-nonan-2-ylaniline
PubChem CID43129671
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-ethynyl-N-nonan-2-ylaniline
SMILESC#Cc1cccc(NC(C)CCCCCCC)c1
InChIInChI=1S/C17H25N/c1-4-6-7-8-9-11-15(3)18-17-13-10-12-16(5-2)14-17/h2,10,12-15,18H,4,6-9,11H2,1,3H3
InChIKeyPDGCKLXAOTWYGE-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.83
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-hexan-2-ylaniline
CID 43755495
3-(octan-2-ylamino)phenol
CID 43130083
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
N-dodecyl-3-ethynylaniline
CID 63488242
3-(heptan-2-ylamino)phenol
CID 43207062
3-butan-2-yloxy-N-nonan-2-ylaniline
CID 63477987
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
3-ethynyl-N-pentylaniline
CID 28564079
3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 43478753
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691855

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-nonan-2-ylaniline?
The IUPAC name of 3-ethynyl-N-nonan-2-ylaniline (CID 43129671) is 3-ethynyl-N-nonan-2-ylaniline.
What is the SMILES notation for 3-ethynyl-N-nonan-2-ylaniline?
The canonical SMILES for 3-ethynyl-N-nonan-2-ylaniline is C#Cc1cccc(NC(C)CCCCCCC)c1.
What is the InChIKey of 3-ethynyl-N-nonan-2-ylaniline?
The InChIKey is PDGCKLXAOTWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-4-6-7-8-9-11-15(3)18-17-13-10-12-16(5-2)14-17/h2,10,12-15,18H,4,6-9,11H2,1,3H3.
What are the key properties of 3-ethynyl-N-nonan-2-ylaniline?
3-ethynyl-N-nonan-2-ylaniline has a molecular weight of 243.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-nonan-2-ylaniline is sourced from PubChem (CID 43129671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).