N-[(4-ethynylphenyl)methyl]-2-phenylethanamine

C17H17N — CID 87605259

IUPACN-[(4-ethynylphenyl)methyl]-2-phenylethanamine
SMILESC#Cc1ccc(CNCCc2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-2-15-8-10-17(11-9-15)14-18-13-12-16-6-4-3-5-7-16/h1,3-11,18H,12-14H2
InChIKeyLHTZBGPBBIPBQV-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.00
Rot. Bonds5

About N-[(4-ethynylphenyl)methyl]-2-phenylethanamine

N-[(4-ethynylphenyl)methyl]-2-phenylethanamine (PubChem CID 87605259) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(4-ethynylphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(4-ethynylphenyl)methyl]-2-phenylethanamine
PubChem CID87605259
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC NameN-[(4-ethynylphenyl)methyl]-2-phenylethanamine
SMILESC#Cc1ccc(CNCCc2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-2-15-8-10-17(11-9-15)14-18-13-12-16-6-4-3-5-7-16/h1,3-11,18H,12-14H2
InChIKeyLHTZBGPBBIPBQV-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.00
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

2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
N-benzyl-2-phenylethanamine;isothiocyanic acid
CID 87452788
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-[(4-ethynylphenyl)methyl]aniline
CID 102397569
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279
1-(4-ethynylphenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 141427580

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynylphenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(4-ethynylphenyl)methyl]-2-phenylethanamine (CID 87605259) is N-[(4-ethynylphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(4-ethynylphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(4-ethynylphenyl)methyl]-2-phenylethanamine is C#Cc1ccc(CNCCc2ccccc2)cc1.
What is the InChIKey of N-[(4-ethynylphenyl)methyl]-2-phenylethanamine?
The InChIKey is LHTZBGPBBIPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-2-15-8-10-17(11-9-15)14-18-13-12-16-6-4-3-5-7-16/h1,3-11,18H,12-14H2.
What are the key properties of N-[(4-ethynylphenyl)methyl]-2-phenylethanamine?
N-[(4-ethynylphenyl)methyl]-2-phenylethanamine has a molecular weight of 235.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethynylphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 87605259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).