2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate

C13H18ClNO4 — CID 159735444

IUPAC2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate
SMILESCC(C)(C)OC(=O)Cl.NCc1ccccc1C(=O)O
InChIInChI=1S/C8H9NO2.C5H9ClO2/c9-5-6-3-1-2-4-7(6)8(10)11;1-5(2,3)8-4(6)7/h1-4H,5,9H2,(H,10,11);1-3H3
InChIKeyNBTXGCAPVPEAGH-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.00
Rot. Bonds2

About 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate

2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate (PubChem CID 159735444) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate.

Molecular Properties

Compound Name2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate
PubChem CID159735444
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate
SMILESCC(C)(C)OC(=O)Cl.NCc1ccccc1C(=O)O
InChIInChI=1S/C8H9NO2.C5H9ClO2/c9-5-6-3-1-2-4-7(6)8(10)11;1-5(2,3)8-4(6)7/h1-4H,5,9H2,(H,10,11);1-3H3
InChIKeyNBTXGCAPVPEAGH-UHFFFAOYSA-N
XLogP3.00
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)benzoyl chloride
CID 82503183
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
2-ethylbenzoic acid;tungsten
CID 23518478
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
2-(aminomethyl)-N-methoxy-N-methylbenzamide
CID 82505220
2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
CID 168916198
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
CID 123448247
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate?
The IUPAC name of 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate (CID 159735444) is 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate.
What is the SMILES notation for 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate?
The canonical SMILES for 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate is CC(C)(C)OC(=O)Cl.NCc1ccccc1C(=O)O.
What is the InChIKey of 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate?
The InChIKey is NBTXGCAPVPEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C5H9ClO2/c9-5-6-3-1-2-4-7(6)8(10)11;1-5(2,3)8-4(6)7/h1-4H,5,9H2,(H,10,11);1-3H3.
What are the key properties of 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate?
2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate has a molecular weight of 287.74 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate is sourced from PubChem (CID 159735444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).