2-[methyl(pyren-1-ylmethyl)amino]acetic acid

C20H17NO2 — CID 86074148

IUPAC2-[methyl(pyren-1-ylmethyl)amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H17NO2/c1-21(12-18(22)23)11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)20(15)19(13)14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyFNUWIJKLEVJOIG-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.10
Rot. Bonds4

About 2-[methyl(pyren-1-ylmethyl)amino]acetic acid

2-[methyl(pyren-1-ylmethyl)amino]acetic acid (PubChem CID 86074148) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[methyl(pyren-1-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(pyren-1-ylmethyl)amino]acetic acid
PubChem CID86074148
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name2-[methyl(pyren-1-ylmethyl)amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H17NO2/c1-21(12-18(22)23)11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)20(15)19(13)14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyFNUWIJKLEVJOIG-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-ylbutanoic acid
CID 158173508
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
N-methyl-2,2-dioxo-N-(pyren-1-ylmethyl)-1,3,2-dioxathietan-4-amine
CID 141336447
2-[(2-iodophenyl)methyl-methylamino]acetic acid
CID 66568489
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380
2-[(3-chloro-2-methylphenyl)methyl-methylamino]acetic acid
CID 136560023
2-perylen-1-ylacetic acid
CID 161167078
pyren-1-ylmethyl propanoate
CID 101198857
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyren-1-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[methyl(pyren-1-ylmethyl)amino]acetic acid (CID 86074148) is 2-[methyl(pyren-1-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(pyren-1-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(pyren-1-ylmethyl)amino]acetic acid is CN(CC(=O)O)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[methyl(pyren-1-ylmethyl)amino]acetic acid?
The InChIKey is FNUWIJKLEVJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-21(12-18(22)23)11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)20(15)19(13)14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[methyl(pyren-1-ylmethyl)amino]acetic acid?
2-[methyl(pyren-1-ylmethyl)amino]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyren-1-ylmethyl)amino]acetic acid is sourced from PubChem (CID 86074148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).