methyl 4-(undec-3-yn-2-ylamino)benzoate

C19H27NO2 — CID 10685711

IUPACmethyl 4-(undec-3-yn-2-ylamino)benzoate
SMILESCCCCCCCC#CC(C)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27NO2/c1-4-5-6-7-8-9-10-11-16(2)20-18-14-12-17(13-15-18)19(21)22-3/h12-16,20H,4-9H2,1-3H3
InChIKeySSPUBZMBRHJICQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.64
Rot. Bonds8

About methyl 4-(undec-3-yn-2-ylamino)benzoate

methyl 4-(undec-3-yn-2-ylamino)benzoate (PubChem CID 10685711) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 4-(undec-3-yn-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(undec-3-yn-2-ylamino)benzoate
PubChem CID10685711
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namemethyl 4-(undec-3-yn-2-ylamino)benzoate
SMILESCCCCCCCC#CC(C)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27NO2/c1-4-5-6-7-8-9-10-11-16(2)20-18-14-12-17(13-15-18)19(21)22-3/h12-16,20H,4-9H2,1-3H3
InChIKeySSPUBZMBRHJICQ-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.64
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'}

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Related Compounds

methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153

Frequently Asked Questions

What is the IUPAC name of methyl 4-(undec-3-yn-2-ylamino)benzoate?
The IUPAC name of methyl 4-(undec-3-yn-2-ylamino)benzoate (CID 10685711) is methyl 4-(undec-3-yn-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-(undec-3-yn-2-ylamino)benzoate?
The canonical SMILES for methyl 4-(undec-3-yn-2-ylamino)benzoate is CCCCCCCC#CC(C)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(undec-3-yn-2-ylamino)benzoate?
The InChIKey is SSPUBZMBRHJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-4-5-6-7-8-9-10-11-16(2)20-18-14-12-17(13-15-18)19(21)22-3/h12-16,20H,4-9H2,1-3H3.
What are the key properties of methyl 4-(undec-3-yn-2-ylamino)benzoate?
methyl 4-(undec-3-yn-2-ylamino)benzoate has a molecular weight of 301.43 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(undec-3-yn-2-ylamino)benzoate is sourced from PubChem (CID 10685711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).