N-[(4-ethynylphenyl)methyl]aniline

C15H13N — CID 102397569

IUPACN-[(4-ethynylphenyl)methyl]aniline
SMILESC#Cc1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C15H13N/c1-2-13-8-10-14(11-9-13)12-16-15-6-4-3-5-7-15/h1,3-11,16H,12H2
InChIKeyCBDFDDZNVAFIII-UHFFFAOYSA-N
MW207.28 g/mol
LogP3.28
Rot. Bonds3

About N-[(4-ethynylphenyl)methyl]aniline

N-[(4-ethynylphenyl)methyl]aniline (PubChem CID 102397569) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is N-[(4-ethynylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(4-ethynylphenyl)methyl]aniline
PubChem CID102397569
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC NameN-[(4-ethynylphenyl)methyl]aniline
SMILESC#Cc1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C15H13N/c1-2-13-8-10-14(11-9-13)12-16-15-6-4-3-5-7-15/h1,3-11,16H,12H2
InChIKeyCBDFDDZNVAFIII-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.28
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

4-(anilinomethyl)benzonitrile
CID 11148468
CID 163931246
CID 163931246
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
N-[(4-ethynylphenyl)methyl]-2-phenylethanamine
CID 87605259
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
4-(anilinomethyl)aniline;dihydrochloride
CID 517605
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 44819185
4-[(3-ethynylanilino)methyl]benzamide
CID 28564163
(1,2-13C2)ethynylbenzene
CID 71309164
4-(anilinomethyl)benzenesulfonyl fluoride
CID 154447253
ethane;1-(4-ethynylphenyl)-N-methylmethanamine;propane
CID 143222901

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynylphenyl)methyl]aniline?
The IUPAC name of N-[(4-ethynylphenyl)methyl]aniline (CID 102397569) is N-[(4-ethynylphenyl)methyl]aniline.
What is the SMILES notation for N-[(4-ethynylphenyl)methyl]aniline?
The canonical SMILES for N-[(4-ethynylphenyl)methyl]aniline is C#Cc1ccc(CNc2ccccc2)cc1.
What is the InChIKey of N-[(4-ethynylphenyl)methyl]aniline?
The InChIKey is CBDFDDZNVAFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c1-2-13-8-10-14(11-9-13)12-16-15-6-4-3-5-7-15/h1,3-11,16H,12H2.
What are the key properties of N-[(4-ethynylphenyl)methyl]aniline?
N-[(4-ethynylphenyl)methyl]aniline has a molecular weight of 207.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethynylphenyl)methyl]aniline is sourced from PubChem (CID 102397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).