methyl 6-[3-(methylamino)phenyl]hex-5-ynoate

C14H17NO2 — CID 66954602

IUPACmethyl 6-[3-(methylamino)phenyl]hex-5-ynoate
SMILESCNc1cccc(C#CCCCC(=O)OC)c1
InChIInChI=1S/C14H17NO2/c1-15-13-9-6-8-12(11-13)7-4-3-5-10-14(16)17-2/h6,8-9,11,15H,3,5,10H2,1-2H3
InChIKeyBNIATLJHMIWLAA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.42
Rot. Bonds4

About methyl 6-[3-(methylamino)phenyl]hex-5-ynoate

methyl 6-[3-(methylamino)phenyl]hex-5-ynoate (PubChem CID 66954602) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 6-[3-(methylamino)phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-(methylamino)phenyl]hex-5-ynoate
PubChem CID66954602
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl 6-[3-(methylamino)phenyl]hex-5-ynoate
SMILESCNc1cccc(C#CCCCC(=O)OC)c1
InChIInChI=1S/C14H17NO2/c1-15-13-9-6-8-12(11-13)7-4-3-5-10-14(16)17-2/h6,8-9,11,15H,3,5,10H2,1-2H3
InChIKeyBNIATLJHMIWLAA-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[3-(methylamino)phenyl]hex-5-ynoate 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

methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate
CID 59615928
methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate
CID 72710441

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(methylamino)phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-(methylamino)phenyl]hex-5-ynoate (CID 66954602) is methyl 6-[3-(methylamino)phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-(methylamino)phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-(methylamino)phenyl]hex-5-ynoate is CNc1cccc(C#CCCCC(=O)OC)c1.
What is the InChIKey of methyl 6-[3-(methylamino)phenyl]hex-5-ynoate?
The InChIKey is BNIATLJHMIWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15-13-9-6-8-12(11-13)7-4-3-5-10-14(16)17-2/h6,8-9,11,15H,3,5,10H2,1-2H3.
What are the key properties of methyl 6-[3-(methylamino)phenyl]hex-5-ynoate?
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate has a molecular weight of 231.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(methylamino)phenyl]hex-5-ynoate is sourced from PubChem (CID 66954602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).