methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate

C16H19NO2 — CID 102342307

IUPACmethyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
SMILESCCCCC#Cc1ccccc1/C=N/CC(=O)OC
InChIInChI=1S/C16H19NO2/c1-3-4-5-6-9-14-10-7-8-11-15(14)12-17-13-16(18)19-2/h7-8,10-12H,3-5,13H2,1-2H3/b17-12+
InChIKeyLCHFOYHVRFDEJS-SFQUDFHCSA-N
MW257.33 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate

methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate (PubChem CID 102342307) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
PubChem CID102342307
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
SMILESCCCCC#Cc1ccccc1/C=N/CC(=O)OC
InChIInChI=1S/C16H19NO2/c1-3-4-5-6-9-14-10-7-8-11-15(14)12-17-13-16(18)19-2/h7-8,10-12H,3-5,13H2,1-2H3/b17-12+
InChIKeyLCHFOYHVRFDEJS-SFQUDFHCSA-N
XLogP2.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-(2-hex-1-ynylphenyl)methanimine
CID 86018435
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
methyl 2-[(2-methoxyphenyl)methylideneamino]acetate
CID 4863442
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
methyl 2-(benzylideneamino)acetate
CID 132550307
1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-hex-1-ynylbenzoyl chloride
CID 10727684
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate
CID 134861284
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate?
The IUPAC name of methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate (CID 102342307) is methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate.
What is the SMILES notation for methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate?
The canonical SMILES for methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate is CCCCC#Cc1ccccc1/C=N/CC(=O)OC.
What is the InChIKey of methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate?
The InChIKey is LCHFOYHVRFDEJS-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-4-5-6-9-14-10-7-8-11-15(14)12-17-13-16(18)19-2/h7-8,10-12H,3-5,13H2,1-2H3/b17-12+.
What are the key properties of methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate?
methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate has a molecular weight of 257.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate is sourced from PubChem (CID 102342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).