4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate

C14H19NO5 — CID 178007357

IUPAC4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate
SMILESC=CCOC=O.COCc1cc(CN)ccc1C(=O)O
InChIInChI=1S/C10H13NO3.C4H6O2/c1-14-6-8-4-7(5-11)2-3-9(8)10(12)13;1-2-3-6-4-5/h2-4H,5-6,11H2,1H3,(H,12,13);2,4H,1,3H2
InChIKeyDWERPPJEIYMXKQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.34
Rot. Bonds7

About 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate

4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate (PubChem CID 178007357) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate.

Molecular Properties

Compound Name4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate
PubChem CID178007357
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate
SMILESC=CCOC=O.COCc1cc(CN)ccc1C(=O)O
InChIInChI=1S/C10H13NO3.C4H6O2/c1-14-6-8-4-7(5-11)2-3-9(8)10(12)13;1-2-3-6-4-5/h2-4H,5-6,11H2,1H3,(H,12,13);2,4H,1,3H2
InChIKeyDWERPPJEIYMXKQ-UHFFFAOYSA-N
XLogP1.34
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
4-(methoxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117220672
[4-(methoxymethyl)-3-methylphenyl]methanamine
CID 88997132
3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
4-(aminomethyl)-2-(methoxymethyl)benzonitrile
CID 58079864
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
benzylbenzene;prop-2-enyl formate
CID 174413200
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
CID 164543959
4-amino-5-chloro-2-(methoxymethyl)benzoic acid
CID 154204229

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate?
The IUPAC name of 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate (CID 178007357) is 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate.
What is the SMILES notation for 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate?
The canonical SMILES for 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate is C=CCOC=O.COCc1cc(CN)ccc1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate?
The InChIKey is DWERPPJEIYMXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C4H6O2/c1-14-6-8-4-7(5-11)2-3-9(8)10(12)13;1-2-3-6-4-5/h2-4H,5-6,11H2,1H3,(H,12,13);2,4H,1,3H2.
What are the key properties of 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate?
4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate has a molecular weight of 281.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate is sourced from PubChem (CID 178007357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).