[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid

C15H15BrN2O3 — CID 118294574

IUPAC[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2cc(CBr)ccn2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-13-4-2-11(3-5-13)10-18(15(19)20)14-8-12(9-16)6-7-17-14/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyLSUMLJAURUAWLU-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.67
Rot. Bonds5

About [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid

[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid (PubChem CID 118294574) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
PubChem CID118294574
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2cc(CBr)ccn2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-13-4-2-11(3-5-13)10-18(15(19)20)14-8-12(9-16)6-7-17-14/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyLSUMLJAURUAWLU-UHFFFAOYSA-N
XLogP3.67
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865
[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135153897
2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 87576937
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175473757
(2-bromo-5-chloro-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 143610345
(4-bromo-1,3-thiazol-2-yl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 146190066
N-[(4-methoxyphenyl)methyl]-N-methyl-4-(methylaminomethyl)pyridin-2-amine
CID 62294613
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300612
tert-butyl N-[4-[[(3R)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300382

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The IUPAC name of [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid (CID 118294574) is [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid is COc1ccc(CN(C(=O)O)c2cc(CBr)ccn2)cc1.
What is the InChIKey of [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The InChIKey is LSUMLJAURUAWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-13-4-2-11(3-5-13)10-18(15(19)20)14-8-12(9-16)6-7-17-14/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid has a molecular weight of 351.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 118294574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).